Table of contents for issues of Journal of Computational Chemistry

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Volume 11, Number 1, January, 1990
Volume 11, Number 2, March, 1990
Volume 11, Number 3, April, 1990
Volume 11, Number 4, May, 1990
Volume 11, Number 5, June, 1990
Volume 11, Number 6, July, 1990
Volume 11, Number 7, August, 1990
Volume 11, Number 8, September, 1990
Volume 11, Number 9, October, 1990
Volume 11, Number 10, November, 1990
Volume 12, Number 1, January, 1991
Volume 12, Number 2, March, 1991
Volume 12, Number 3, April, 1991
Volume 12, Number 4, May, 1991
Volume 12, Number 5, June, 1991
Volume 12, Number 6, July, 1991
Volume 12, Number 7, September, 1991
Volume 12, Number 8, October, 1991
Volume 12, Number 9, November, 1991
Volume 12, Number 10, December, 1991
Volume 13, Number 1, January, 1992
Volume 13, Number 2, March, 1992
Volume 13, Number 3, April, 1992
Volume 13, Number 4, May, 1992
Volume 13, Number 5, June, 1992
Volume 13, Number 6, July, 1992
Volume 13, Number 7, September, 1992
Volume 13, Number 8, October, 1992
Volume 13, Number 9, November, 1992
Volume 13, Number 10, December, 1992
Volume 14, Number 1, January, 1993
Volume 14, Number 2, February, 1993
Volume 14, Number 3, March, 1993
Volume 14, Number 4, April, 1993
Volume 14, Number 5, May, 1993
Volume 14, Number 6, June, 1993
Volume 14, Number 7, July, 1993
Volume 14, Number 8, August, 1993
Volume 14, Number 9, September, 1993
Volume 14, Number 10, October, 1993
Volume 14, Number 11, November, 1993
Volume 14, Number 12, December, 1993
Volume 15, Number 1, January, 1994
Volume 15, Number 2, February, 1994
Volume 15, Number 3, March, 1994
Volume 15, Number 4, April, 1994
Volume 15, Number 5, May, 1994
Volume 15, Number 6, June, 1994
Volume 15, Number 7, July, 1994
Volume 15, Number 8, August, 1994
Volume 15, Number 9, September, 1994
Volume 15, Number 10, October, 1994
Volume 15, Number 11, November, 1994
Volume 15, Number 12, December, 1994
Volume 16, Number 1, January, 1995
Volume 16, Number 2, February, 1995
Volume 16, Number 3, March, 1995
Volume 16, Number 4, April, 1995
Volume 16, Number 5, May, 1995
Volume 16, Number 6, June, 1995
Volume 16, Number 7, July, 1995
Volume 16, Number 8, August, 1995
Volume 16, Number 9, September, 1995
Volume 16, Number 10, October, 1995
Volume 16, Number 11, November, 1995
Volume 16, Number 12, December, 1995
Volume 17, Number 1, January 15, 1996
Volume 17, Number 2, January 30, 1996
Volume 17, Number 3, February, 1996
Volume 17, Number 4, March, 1996
Volume 17, Number 5--6, April, 1996
Volume 17, Number 7, May, 1996
Volume 17, Number 8, June, 1996
Volume 17, Number 9, July 15, 1996
Volume 17, Number 10, July 30, 1996
Volume 17, Number 11, August, 1996
Volume 17, Number 12, September, 1996
Volume 17, Number 13, October, 1996
Volume 17, Number 14, November 15, 1996
Volume 17, Number 15, November 30, 1996
Volume 17, Number 16, December, 1996
Volume 18, Number 1, January 15, 1997
Volume 18, Number 2, January 30, 1997
Volume 18, Number 3, February, 1997
Volume 18, Number 4, March, 1997
Volume 18, Number 5, April 15, 1997
Volume 18, Number 6, April 30, 1997
Volume 18, Number 7, May, 1997
Volume 18, Number 8, June, 1997
Volume 18, Number 9, July 15, 1997
Volume 18, Number 10, July 30, 1997
Volume 18, Number 11, August, 1997
Volume 18, Number 12, September, 1997
Volume 18, Number 13, October, 1997
Volume 18, Number 14, November 15, 1997
Volume 18, Number 15, November 30, 1997
Volume 18, Number 16, December, 1997
Volume 19, Number 1, January 15, 1998
Volume 19, Number 2, January 30, 1998
Volume 19, Number 3, February, 1998
Volume 19, Number 4, March, 1998
Volume 19, Number 5, April 15, 1998
Volume 19, Number 6, April 30, 1998
Volume 19, Number 7, May, 1998
Volume 19, Number 8, June, 1998
Volume 19, Number 9, July 15, 1998
Volume 19, Number 10, July 30, 1998
Volume 19, Number 11, August, 1998
Volume 19, Number 12, September, 1998
Volume 19, Number 13, October, 1998
Volume 19, Number 14, November 15, 1998
Volume 19, Number 15, November 30, 1998
Volume 19, Number 16, December, 1998
Volume 20, Number 1, January 15, 1999
Volume 20, Number 2, January 30, 1999
Volume 20, Number 3, February, 1999
Volume 20, Number 4, March, 1999
Volume 20, Number 5, April 15, 1999
Volume 20, Number 6, April 30, 1999
Volume 20, Number 7, May, 1999
Volume 20, Number 8, June, 1999
Volume 20, Number 9, July 15, 1999
Volume 20, Number 10, July 30, 1999
Volume 20, Number 11, August, 1999
Volume 20, Number 12, September, 1999
Volume 20, Number 13, October, 1999
Volume 20, Number 14, November 15, 1999
Volume 20, Number 15, November 30, 1999
Volume 20, Number 16, December, 1999
Volume 21, Number 2, January 30, 2000
Volume 36, Number 30, November 15, 2015


Journal of Computational Chemistry
Volume 11, Number 1, January, 1990

                  R. J. Vos and   
                R. Hendriks and   
          F. B. Van Duijneveldt   SCF, MP2, and CEPA-1 calculations on the
                                  OH\dottedbondO hydrogen bonded complexes
                                  (H$_2$O)$_2$ and (H$_2$O-H$_2$CO)  . . . 1--18
               P. Auffinger and   
                       G. Wipff   High temperature annealed molecular
                                  dynamics simulations as a tool for
                                  conformational sampling. Application to
                                  the bicyclic ``222'' cryptand  . . . . . 19--31
           Julio C. Facelli and   
             David M. Grant and   
           Thomas D. Bouman and   
                 Aage E. Hansen   A comparison of the IGLO and LORG
                                  methods for the calculations of nuclear
                                  magnetic shieldings  . . . . . . . . . . 32--44
                    Ron Shepard   A data compression method applicable to
                                  first-order convergent iterative
                                  procedures . . . . . . . . . . . . . . . 45--57
            John F. Stanton and   
             David E. Bernholdt   An empirically adjusted Newton--Raphson
                                  algorithm for finding local minima on
                                  molecular potential energy surfaces  . . 58--63
                   Olle Teleman   A stringent formulation of the overall
                                  rotational diffusion in molecules and
                                  other flexible assemblies  . . . . . . . 64--66
                   John D. Head   Partial optimization of large molecules
                                  and clusters . . . . . . . . . . . . . . 67--75
               Minoru Saito and   
                Haruki Nakamura   Hydration free energy calculations by
                                  the acceptance ratio method  . . . . . . 76--81
             Henry A. Kurtz and   
        James J. P. Stewart and   
              Kenneth M. Dieter   Calculation of the nonlinear optical
                                  properties of molecules  . . . . . . . . 82--87
               Leon F. Phillips   Calculation of Langevin-type capture
                                  rate constants for rotating molecules
                                  with arbitrary interaction potentials    88--93
                 Steven R. Kass   Hydrocarbon acidities calculated with
                                  MINDO/3, MNDO, and AM1 . . . . . . . . . 94--104
       Joseph D. Augspurger and   
            Clifford E. Dykstra   General quantum mechanical operators. An
                                  open-ended approach for one-electron
                                  integrals with Gaussian bases  . . . . . 105--111
             Jane S. Murray and   
            M. Edward Grice and   
             Peter Politzer and   
            James R. Rabinowitz   Evaluation of a finite multipole
                                  expansion technique for the computation
                                  of electrostatic potentials of
                                  dibenzo-$p$-dioxins and related systems  112--120
           Michael J. Dudek and   
             Harold A. Scheraga   Protein structure prediction using a
                                  combination of sequence homology and
                                  global energy minimization I. Global
                                  energy minimization of surface loops . . 121--151
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 2, March, 1990

         Gyorgy G. Ferenczy and   
    Christopher A. Reynolds and   
             W. Graham Richards   Semiempirical AM1 electrostatic
                                  potentials and AM1 electrostatic
                                  potential derived charges: a comparison
                                  with ab initio values  . . . . . . . . . 159--169
              Miquel Sol\`a and   
Agustí Lledós and   
               Miquel Duran and   
        Juan Bertrán and   
               Oscar N. Ventura   Ab initio study of substituent effect on
                                  the addition of hydrogen fluoride to
                                  fluoroethylenes  . . . . . . . . . . . . 170--180
        Richard Däppen and   
      Heinrich R. Karfunkel and   
             Frank J. J. Leusen   Computational chemistry applied to the
                                  design of chiral stationary phases for
                                  enantiomeric separation  . . . . . . . . 181--193
                 U. Salzner and   
                    P. Otto and   
                       J. Ladik   Numerical solution of a partial
                                  differential equation system describing
                                  chemical kinetics and diffusion in a
                                  cell with the aid of
                                  compartmentalization . . . . . . . . . . 194--204
               Anne Imberty and   
                  Vinh Tran and   
             Serge Pérez   Relaxed potential energy surfaces of
                                  $N$-linked oligosaccharides: the
                                  mannose-$\alpha (1 \rightarrow
                                  3)$-mannose case . . . . . . . . . . . . 205--216
       Tomislav P. \vZivkovi\'c   On the evaluation of the characteristic
                                  polynomial of a chemical graph . . . . . 217--222
          W. R. Müller and   
               K. Szymanski and   
                 J. V. Knop and   
               S. Nikoli\'c and   
                N. Trinajsti\'c   On the enumeration and generation of
                                  polyhex hydrocarbons . . . . . . . . . . 223--235
                 D. W. Noid and   
              B. G. Sumpter and   
              B. Wunderlich and   
                  G. A. Pfeffer   Molecular dynamics simulations of
                                  polymers: Methods for optimal Fortran
                                  programming  . . . . . . . . . . . . . . 236--241
             Miron G. Still and   
                   L. B. Rogers   Effects of computational variations for
                                  determining binding energies of
                                  diastereomeric complexes when using MM2  242--248
              Rainer Glaser and   
            Andrew Streitwieser   $\eta^5$-P- or $\eta^4$-P-coordination
                                  in apically oxygenated phosphoranes? An
                                  ab initio study of PH$_4$O$^-$,
                                  PH$_4$O$^-$ $\cdot$ E (E = Li$^+$,
                                  NH$_4^+$, and HF) and related
                                  fluorinated oxyphosphoranes  . . . . . . 249--264
                 Jack D. Dunitz   Book Review: \booktitleDistance geometry
                                  and molecular conformation, by G. M.
                                  Crippen and T. F. Havel, Research
                                  Studies Press, Taunton, England, John
                                  Wiley and Sons, New York, 1988. pp. 541
                                  + x pp. Price: \$142.00} . . . . . . . . 265--266
                  John F. Garst   Book Review: \booktitleAlternate
                                  realities --- mathematical models of
                                  nature and man, by John L. Casti,
                                  Institute for Econometrics, Operations
                                  Research, and System Theory, Technical
                                  University of Vienna, John Wiley & Sons,
                                  New York, 1989, xvii + 493 pp. \$34.95}  266--267
                      Anonymous   Announcement . . . . . . . . . . . . . . 268--268
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 3, April, 1990

                   R. Voets and   
      J.-P. François and   
            J. M. L. Martin and   
                 J. Mullens and   
                 J. Yperman and   
               L. C. Van Poucke   Theoretical study of the proton
                                  affinities of 2-, 3-, and
                                  4-monosubstituted phenolate ions in the
                                  gas phase by means of MINDO/3, MNDO, and
                                  AM1  . . . . . . . . . . . . . . . . . . 269--290
                T. L. Sordo and   
                J. A. Sordo and   
               R. Flórez   Theoretical study of adsorption of
                                  hydrocarbons on graphite . . . . . . . . 291--296
            Robert J. Woods and   
               Maged Khalil and   
                 Wendy Pell and   
           Steven H. Moffat and   
            Vedene H. Smith Jr.   Derivation of net atomic charges from
                                  molecular electrostatic potentials . . . 297--310
        Michael J. S. Dewar and   
               Andrew J. Holder   On the validity of polarization and
                                  correlation additivity in ab initio
                                  molecular orbital calculations . . . . . 311--313
        Julia M. Goodfellow and   
           Douglas M. Jones and   
         Roman A. Laskowski and   
              David S. Moss and   
               Mansoor Saqi and   
             Narmada Thanki and   
               Richard Westlake   Use of parallel processing in the study
                                  of protein. Ligand binding . . . . . . . 314--325
                 Yuzo Yoshikawa   Molecular mechanics criterion for metal
                                  complex formation  . . . . . . . . . . . 326--335
              Kenneth J. Miller   First and second derivative matrix
                                  elements for linear and out-of-plane
                                  bending motion . . . . . . . . . . . . . 336--345
                  Jian Shen and   
              Chung F. Wong and   
        Shankar Subramaniam and   
         Thomas A. Albright and   
             J. Andrew McCammon   Partial electrostatic charges for the
                                  active center of Cu, Zn superoxide
                                  dismutase  . . . . . . . . . . . . . . . 346--350
              Terry G. Lenz and   
                John D. Vaughan   Force field calculation of equilibrium
                                  thermodynamic properties: Diels--Alder
                                  reaction of 1,3-butadiene and ethylene
                                  and Diels--Alder dimerization of
                                  1,3-butadiene  . . . . . . . . . . . . . 351--360
           Curt M. Breneman and   
              Kenneth B. Wiberg   Determining atom-centered monopoles from
                                  molecular electrostatic potentials. The
                                  need for high sampling density in
                                  formamide conformational analysis  . . . 361--373
            Francis T. Marchese   Coordination numbers for biomolecular
                                  hydration: a quantitative method based
                                  on pattern recognition analysis of Monte
                                  Carlo simulations of aqueous solutions   374--381
                 Douglas Poland   On the use of series to integrate rate
                                  equations  . . . . . . . . . . . . . . . 382--395
             V. Galiatsatos and   
               Wayne L. Mattice   Efficient formulation of the large
                                  generator matrices required for
                                  computation of the higher moments, and
                                  mixed moments, of conformation-dependent
                                  properties of chain molecules with
                                  independent bonds  . . . . . . . . . . . 396--400
                M. E. Davis and   
                 J. A. McCammon   Calculating electrostatic forces from
                                  grid-calculated potentials . . . . . . . 401--409
           Phillip Christiansen   Book Review: \booktitleMethods in
                                  computational chemistry, volume II,
                                  edited by Stephen Wilson, Plenum Press,
                                  New York, 1988 . . . . . . . . . . . . . 410--410
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 4, May, 1990

                   Carlos Jaime   MM2' calculations on
                                  methylenecyclohexane,
                                  methylenecyclopentane, and cyclopentane.
                                  Pitfalls in the two-bond drive
                                  technique: How large should the ring be? 411--415
                F. J. Luque and   
                   F. Illas and   
                      M. Orozco   Comparative study of the molecular
                                  electrostatic potential obtained from
                                  different wavefunctions. Reliability of
                                  the semiempirical MNDO wavefunction  . . 416--430
            Brent H. Besler and   
        Kenneth M. Merz Jr. and   
               Peter A. Kollman   Atomic charges derived from
                                  semiempirical methods  . . . . . . . . . 431--439
          Fariborz Mohamadi and   
       Nigel G. J. Richards and   
             Wayne C. Guida and   
                Rob Liskamp and   
                Mark Lipton and   
             Craig Caufield and   
               George Chang and   
         Thomas Hendrickson and   
                 W. Clark Still   Macromodel --- an integrated software
                                  system for modeling organic and
                                  bioorganic molecules using molecular
                                  mechanics  . . . . . . . . . . . . . . . 440--467
          Kenneth D. Gibson and   
             Harold A. Scheraga   Variable step molecular dynamics: an
                                  exploratory technique for peptides with
                                  fixed geometry . . . . . . . . . . . . . 468--486
          Kenneth D. Gibson and   
             Harold A. Scheraga   Dynamics of peptides with fixed
                                  geometry: Kinetic energy terms and
                                  potential energy derivatives as
                                  functions of dihedral angles . . . . . . 487--492
               Stelian Grigoras   A structural approach to calculate
                                  physical properties of pure organic
                                  substances: the critical temperature,
                                  critical volume and related properties   493--510
                  Robert Kulver   Free energy calculation of a soft sphere
                                  solid using an adaptive, importance
                                  sampling Monte Carlo algorithm . . . . . 511--517
          Lillian M. Hansen and   
             Dennis S. Marynick   Extended basis sets for the transition
                                  metals yttrium through cadmium . . . . . 518--523
               Toshiyuki Katagi   Theoretical studies on the alkaline
                                  hydrolysis of $N$-methylcarbamates . . . 524--530
           William J. Welsh and   
                    Vivian Cody   Molecular modeling studies of novel
                                  heteroarotinoids . . . . . . . . . . . . 531--540
        Michael J. S. Dewar and   
            Eamonn F. Healy and   
           Andrew J. Holder and   
                Yate-Ching Yuan   Comments on a comparison of AM1 with the
                                  recently developed PM3 method  . . . . . 541--542
            James J. P. Stewart   Reply to ``Comments on a comparison of
                                  AM1 with the recently developed PM3
                                  method'' . . . . . . . . . . . . . . . . 543--544
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 5, June, 1990

                   S. Ramasesha   A new algorithm for solving large
                                  inhomogeneous linear system of algebraic
                                  equations  . . . . . . . . . . . . . . . 545--547
           W. Gründler and   
                 T. Steinke and   
                     P. Walther   H/He molecules in strong electric fields 548--559
        Philippe Derreumaux and   
     Gérard Vergoten and   
                Philippe Lagant   A vibrational molecular force field of
                                  model compounds with biological
                                  interest. I. Harmonic dynamics of
                                  crystalline urea at 123 K  . . . . . . . 560--568
            Mozart N. Ramos and   
      Benício de B. Neto   Electronic structure and hypolipidemic
                                  activity of phthalimide and related
                                  compounds. A QSAR study  . . . . . . . . 569--572
           Anne-Marie Sapse and   
               Duli C. Jain and   
             Denyse De Gale and   
                       T. C. Wu   Solvent effect and librational entropy
                                  calculations on $N$-acetylalanylglycine
                                  amide  . . . . . . . . . . . . . . . . . 573--575
                  S. Tolosa and   
            J. J. Esperilla and   
       F. J. Olivares del Valle   Overestimation of the coupling component
                                  in the CP technique. Application of the
                                  indirect counterpoise correction to the
                                  H$_2$O\dottedbondHF hydrogen-bonded
                                  system . . . . . . . . . . . . . . . . . 576--588
                 Xiaoyu Liu and   
             K. Balasubramanian   Computer generation of character tables
                                  of generalized wreath product groups . . 589--602
               R. J. Zauhar and   
                   R. S. Morgan   Computing the electric potential of
                                  biomolecules: Application of a new
                                  method of molecular surface
                                  triangulation  . . . . . . . . . . . . . 603--622
                 C. W. Bock and   
            Y. N. Panchenko and   
                 V. I. Pupyshev   Effect of basic set quality and electron
                                  correlation on the scale factors of a
                                  harmonic force field . . . . . . . . . . 623--628
             M. V. Rama Krishna   On proper dissociation configurations of
                                  a molecule . . . . . . . . . . . . . . . 629--635
                    Edward Earl   Adaptation of D$_{2h}$ ab initio
                                  computer code to higher-symmetry point
                                  groups . . . . . . . . . . . . . . . . . 636--643
               William J. Welsh   AM1 molecular orbital studies of the
                                  structures, conformations, protonation
                                  energies, and electronic properties of
                                  triazine dihydrofolate reductase
                                  inhibitors . . . . . . . . . . . . . . . 644--653
            Frank A. Momany and   
    Valentine J. Klimkowski and   
            Lothar Schäfer   On the use of conformationally dependent
                                  geometry trends from ab initio dipeptide
                                  studies to refine potentials for the
                                  empirical force field CHARMM . . . . . . 654--662
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 6, July, 1990

                  Rainer Glaser   Diazonium ions. Topological electron
                                  density analysis of
                                  cyclopropeniumyldiazonium dications and
                                  of their stability toward dediazoniation 663--679
            Andrew R. Leach and   
                Keith Prout and   
               Daniel P. Dolata   The application of Artificial
                                  Intelligence to the conformational
                                  analysis of strained molecules . . . . . 680--693
                Luca Baumer and   
              Giordano Sala and   
                    Guido Sello   A new method for the calculation of
                                  atomic and local hardness  . . . . . . . 694--699
            Martin J. Field and   
               Paul A. Bash and   
                 Martin Karplus   A combined quantum mechanical and
                                  molecular mechanical potential for
                                  molecular dynamics simulations . . . . . 700--733
             L. Carballeira and   
             A. J. Pereiras and   
                     M. A. Rios   Design and application of a molecular
                                  mechanics force field for alkyl iodides
                                  including an electrostatic polarization
                                  model  . . . . . . . . . . . . . . . . . 734--742
       Alice Chung-Phillips and   
            Thomas A. Stevenson   Simulations of internal rotation
                                  potential energies for substituted
                                  ethanes  . . . . . . . . . . . . . . . . 743--753
                Harrell Sellers   On the interaction of palladium with
                                  olefinic systems . . . . . . . . . . . . 754--763
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 7, August, 1990

            Maarten C. Krol and   
       Cornelis J. M. Huige and   
                Cornelis Altona   The anomeric effect: Ab-initio studies
                                  on molecules of the type X CH$_2$O
                                  CH$_3$ . . . . . . . . . . . . . . . . . 765--790
           Peter L. Cummins and   
                 Jill E. Gready   Mechanistic aspects of biological redox
                                  reactions involving NADH 2: a combined
                                  semiempirical and ab initio study of
                                  hydride-ion transfer between the NADH
                                  analogue, 1-methyl-dihydronicotinamide,
                                  and folate and dihydrofolate analogue
                                  substrates of dihydrofolate reductase    791--804
              Paolo Catasti and   
             Enrico Carrara and   
               Claudio Nicolini   Pepto: an expert system for automatic
                                  peak assignment of two-dimensional
                                  nuclear magnetic resonance spectra of
                                  proteins . . . . . . . . . . . . . . . . 805--818
         Martin Badertscher and   
              Stefano Musso and   
               Martin Welti and   
          Ernö Pretsch and   
           Takuya Maruizumi and   
                     Tae-kyu Ha   Combined application of pair potentials
                                  and the MM2 force field for the modeling
                                  of ionophores  . . . . . . . . . . . . . 819--828
             K. Balasubramanian   Computer generation of distance
                                  polynomials of graphs  . . . . . . . . . 829--836
                Ivan Stibor and   
           Petr Holý and   
                Pavel Hobza and   
           Petr \vCársky   MM2 study of
                                  20-hydroxy-4,7,13,16-tetraoxa-1,10-diazabicyclo [8,8,3] heneicosane and its formation controlled by hydrogen bonding 837--847
         Norman L. Allinger and   
                 Fanbing Li and   
                      Liqun Yan   Molecular mechanics. The MM3 force field
                                  for alkenes  . . . . . . . . . . . . . . 848--867
         Norman L. Allinger and   
                 Fanbing Li and   
                  Liqun Yan and   
                   Julia C. Tai   Molecular mechanics (MM3) calculations
                                  on conjugated hydrocarbons . . . . . . . 868--895
                Nathan L. Bauld   The theoretical reaction path for the
                                  cation radical vinylcyclobutane
                                  rearrangement: a concerted SR path . . . 896--898
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 8, September, 1990

               S. S. Tratch and   
          M. I. Stankevitch and   
                  N. S. Zefirov   Combinatorial models and algorithms in
                                  chemistry. The expanded Wiener number
                                  --- a novel topological index  . . . . . 899--908
                  M. Orozco and   
                    F. J. Luque   On the use of AM1 and MNDO wave
                                  functions to compute accurate
                                  electrostatic charges  . . . . . . . . . 909--923
                V. Musolino and   
                 M. Toscano and   
                       N. Russo   Electronic structure and photoelectron
                                  spectra of Sb$_2$ and Sb$_4$ from
                                  local-spin-density calculations. Model
                                  potential for Sb . . . . . . . . . . . . 924--929
           Giuliano Alagona and   
                  Caterina Ghio   The effect of diffuse functions on
                                  minimal basis set superposition errors
                                  for H-bonded dimers  . . . . . . . . . . 930--942
            T. P. Straatsma and   
                 J. A. McCammon   ARGOS, a vectorized general molecular
                                  dynamics program . . . . . . . . . . . . 943--951
          Joseph M. Leonard and   
              William P. Ashman   Molecular mechanics parameterization:
                                  Bond lengths and angles for nitrogen and
                                  phosphorus containing compounds  . . . . 952--957
            James M. Briggs and   
               Tooru Matsui and   
           William L. Jorgensen   Monte Carlo simulations of liquid alkyl
                                  ethers with the OPLS potential functions 958--971
       Joseph D. Augspurger and   
         David E. Bernholdt and   
            Clifford E. Dykstra   Concise, open-ended implementation of
                                  Rys polynomial evaluation of
                                  two-Electron integrals . . . . . . . . . 972--977
          James M. Gruschus and   
                     Atsuo Kuki   Partial charges by multipole constraint.
                                  Application to the amino acids . . . . . 978--993
          Lillian M. Hansen and   
               Peter A. Kollman   Free energy perturbation calculations on
                                  models of active sites: Applications to
                                  adenosine deaminase inhibitors . . . . . 994--1002
                  Jian Shen and   
              Chung F. Wong and   
             J. Andrew McCammon   Hydration of superoxide studied by
                                  molecular dynamics simulation  . . . . . 1003--1008
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 9, October, 1990

              Rafik Karaman and   
         Jun-Tsu Luke Huang and   
                   James L. Fry   Correlation of the acidity of
                                  substituted phenols, anilines, and
                                  benzoic acids calculated by MNDO, AM1,
                                  and PM3 with Hammett-type substituent
                                  constants  . . . . . . . . . . . . . . . 1009--1016
 Javier Fernändez Sanz and   
                 Alain Dargelos   Theoretical analysis of the electronic
                                  spectrum of GeH$_4$ from ab initio CI
                                  calculations . . . . . . . . . . . . . . 1017--1020
     Hans-Joachim Böhm and   
              Gerhard Klebe and   
              Thomas Lorenz and   
            Thomas Mietzner and   
                  Lorenz Siggel   Different approaches to conformational
                                  analysis: a comparison of completeness,
                                  efficiency, and reliability based on the
                                  study of a nine-membered lactam  . . . . 1021--1028
                   M. Kaupp and   
                   H. Stoll and   
                      H. Preuss   Pseudopotential calculations for methyl
                                  compounds of zinc and magnesium  . . . . 1029--1037
           Giuliano Alagona and   
              Caterina Ghio and   
          Péter Nagy and   
 Kálmán Simon and   
Gábor Náray-Szabo   Comparative study of imidazole
                                  hydration: ab initio and electrostatic
                                  calculations vs. Cambridge Structural
                                  Database analysis  . . . . . . . . . . . 1038--1046
    Juan Luis Pascual-Ahuir and   
               Estanislao Silla   GEPOL: an improved description of
                                  molecular surfaces. I. Building the
                                  spherical surface set  . . . . . . . . . 1047--1060
          David M. Ferguson and   
               Douglas J. Raber   Molecular mechanics calculations of
                                  several lanthanide complexes: an
                                  application of the random incremental
                                  pulse search . . . . . . . . . . . . . . 1061--1071
                  S. Roszak and   
            P. C. Hariharan and   
               Joyce J. Kaufman   An ab initio method for approximation of
                                  the frozen molecular fragment  . . . . . 1072--1075
                  S. Roszak and   
            P. C. Hariharan and   
           Joyce J. Kaufman and   
                    W. S. Koski   MRD--CI calculations of proton affinity
                                  within the ab initio method for
                                  approximation of the frozen molecular
                                  fragment . . . . . . . . . . . . . . . . 1076--1079
             Byung Jun Yoon and   
                  A. M. Lenhoff   A boundary element method for molecular
                                  electrostatics with electrolyte effects  1080--1086
         Richard D. Gilliom and   
               Gerald L. Stoner   Molecular mechanics study of myelin
                                  basic protein peptide 87-118: Some local
                                  energy minima  . . . . . . . . . . . . . 1087--1093
               Toshiyuki Katagi   AM1 study of acid-catalyzed hydrolysis
                                  of maleamic (4-amino-4-oxo-2-butenoic)
                                  acids  . . . . . . . . . . . . . . . . . 1094--1100
     Dimitris K. Agrafiotis and   
                Brian Tansy and   
            Andrew Streitwieser   PRODEN: a new program for calculating
                                  integrated projected populations . . . . 1101--1110
             Hugo O. Villar and   
                  Gilda H. Loew   A conformational study of cocaine and
                                  its diastereomers  . . . . . . . . . . . 1111--1118
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 11, Number 10, November, 1990

                Ikchoon Lee and   
                  Chang Kon Kim   Theoretical studies on the
                                  intramolecular cyclization of alkyl
                                  halide anions  . . . . . . . . . . . . . 1119--1124
               Jan L. M. Dillen   An improved empirical force field for
                                  saturated hydrocarbons . . . . . . . . . 1125--1138
             Catherine Burt and   
         W. Graham Richards and   
                  Philip Huxley   The application of molecular similarity
                                  calculations . . . . . . . . . . . . . . 1139--1146
              Heinz Hofmann and   
          Elke Hünsele and   
                  Timothy Clark   A cautionary note on the use of the
                                  frozen-core approximation for
                                  correlation energy calculations
                                  involving alkali metals  . . . . . . . . 1147--1150
         Lawrence A. Covick and   
               Kenneth M. Sando   Four-Index transformation on
                                  distributed-memory parallel computers    1151--1159
                John P. Paolini   The bond order--bond length relationship 1160--1163
        Johan H. van Lenthe and   
                    Peter Pulay   A space-saving modification of
                                  Davidson's eigenvector algorithm . . . . 1164--1168
         Douglas B. Kitchen and   
               Fumio Hirata and   
          John D. Westbrook and   
                Ronald Levy and   
                David Kofke and   
                 Martin Yarmush   Conserving energy during molecular
                                  dynamics simulations of water, proteins,
                                  and proteins in water  . . . . . . . . . 1169--1180
          Paul S. Charifson and   
          Richard G. Hiskey and   
                Lee G. Pedersen   Construction and molecular modeling of
                                  phospholipid surfaces  . . . . . . . . . 1181--1186
              Simon K. Kearsley   An algorithm for the simultaneous
                                  superposition of a structural series . . 1187--1192
            Andrew R. Leach and   
                    Keith Prout   Automated conformational analysis:
                                  Directed conformational search using the
                                  A* algorithm . . . . . . . . . . . . . . 1193--1205
          R. C. Binning Jr. and   
                  L. A. Curtiss   Compact contracted basis sets for
                                  third-row atoms: Ga--Kr  . . . . . . . . 1206--1216
        John B. O. Mitchell and   
                 Sarah L. Price   The nature of the
                                  N\bondH\dottedbondO\bondC hydrogen bond:
                                  an intermolecular perturbation theory
                                  study of the formamide/formaldehyde
                                  complex  . . . . . . . . . . . . . . . . 1217--1233
                   U. Dinur and   
                   A. T. Hagler   A novel decomposition of torsional
                                  potentials into pairwise interactions: a
                                  study of energy second derivatives . . . 1234--1246
                      Anonymous   Announcement . . . . . . . . . . . . . . 1247--1247
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 12, Number 1, January, 1991

                 H. Bruning and   
                        D. Feil   Electrostatic interactions in host-guest
                                  complexes 2  . . . . . . . . . . . . . . 1--8
                Pavel Hobza and   
  Dana Nachtigallová and   
            Zden\uek Havlas and   
               Petr Malo\un and   
              Jaroslav \vSponar   Interaction of Lysine-Alanine-Alanine
                                  tripeptide with a fragment of DNA: an
                                  empirical potential study  . . . . . . . 9--16
            Walter M. F. Fabian   Tautomeric equilibria of heterocyclic
                                  molecules. A test of the semiempirical
                                  AM1 and MNDO-PM3 methods . . . . . . . . 17--35
      Alessandro Fortunelli and   
                Oriano Salvetti   A simplified representation of the
                                  potential produced by Gaussian charge
                                  distributions  . . . . . . . . . . . . . 36--41
     Stéphane Boudon and   
                  Georges Wipff   Free energy calculations involving
                                  NH$_4^+$ in water  . . . . . . . . . . . 42--51
            J. M. L. Martin and   
      J. P. François and   
                     R. Gijbels   A critical comparison of MINDO/3, MNDO,
                                  AM1, and PM3 for a model problem: Carbon
                                  clusters C$_2$--C$_{10}$. An ad hoc
                                  reparametrization of MNDO well suited
                                  for the accurate prediction of their
                                  spectroscopic constants  . . . . . . . . 52--70
             Christer Elvingson   A general Brownian dynamics simulation
                                  program for biopolymer dynamics and its
                                  implementation on a vector computer  . . 71--77
     Berta Fernández and   
      Miguel A. Ríos and   
        Luís Carballeira   Molecular mechanics (MM2) and
                                  conformational analysis of compounds
                                  with N\bondC\bondO units.
                                  Parametrization of the force field and
                                  anomeric effect  . . . . . . . . . . . . 78--90
                      Uri Dinur   Force related atomic multipoles in
                                  planar molecules. Derivation of atomic
                                  quadrupole and octupole moments  . . . . 91--105
             K. Balasubramanian   Computer enumeration of walks on
                                  directed graphs  . . . . . . . . . . . . 106--112
       Mohammad A. Al-Laham and   
            G. A. Petersson and   
                     Paul Haake   Ab initio study of ascorbic acid
                                  conformations  . . . . . . . . . . . . . 113--118
           Randall C. Boehm and   
               Lawrence L. Lohr   Ab initio characterization of several
                                  states of nitroxylium (NO). Comparison
                                  of fragmentation energies of
                                  nitroxylium, nitroxyl (NO$_3$), and
                                  nitrate  . . . . . . . . . . . . . . . . 119--125
              James E. Gano and   
              E. Jean Jacob and   
                Rebecca Roesner   Evaluation of PM3, AM1, and MNDO for
                                  calculation of higher energy ionization
                                  potentials . . . . . . . . . . . . . . . 126--134
           Tomoko Sotomatsu and   
           Yoshiyuki Murata and   
                  Toshio Fujita   Theoretical calculation of the steric
                                  effects of ortho substituents by the AM1
                                  method . . . . . . . . . . . . . . . . . 135--138
                  Paul G. Mezey   Book Review: \booktitleTopological
                                  methods in chemistry, by R. E.
                                  Merrifield and H. E. Simmons, Wiley
                                  Interscience, New York, 1989. pp. 233 +
                                  ix pp. Price: \$35.00} . . . . . . . . . 139--139
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 2, March, 1991

            C. N. Cavasotto and   
              C. G. Giribet and   
  M. C. Ruiz de Azúa and   
                R. H. Contreras   Exo-exo and endo-endo vicinal proton
                                  spin-spin coupling constants in
                                  norbornane and norbornene. An
                                  IPPP-CLOPPA analysis . . . . . . . . . . 141--146
                 V. Fritsch and   
                     E. Westhof   Minimization and molecular dynamics
                                  studies of guanosine and Z-DNA modified
                                  by $N$-2-acetylaminofluorene . . . . . . 147--166
             T. Pötter and   
                  M. Klessinger   Geometry optimization in semiempirical
                                  SCF--MO--CI calculations . . . . . . . . 167--171
                   P. Scano and   
                     C. Thomson   Comparison of semiempirical MO methods
                                  applied to large molecules . . . . . . . 172--174
                Robert D. Skeel   Macromolecular dynamics on a
                                  shared-memory multiprocessor . . . . . . 175--179
              D. H. Gregory and   
                    J. T. Gerig   Structural effects of fluorine
                                  substitution in proteins . . . . . . . . 180--185
              Jenn-Huei Lii and   
             Norman L. Allinger   The MM3 force field for amides,
                                  polypeptides and proteins  . . . . . . . 186--199
          Klaus Gundertofte and   
                 Jonas Palm and   
          Ingrid Pettersson and   
                 Anders Stamvik   A comparison of conformational energies
                                  calculated by molecular mechanics
                                  (MM2(85), Sybyl 5.1, Sybyl 5.21, and
                                  ChemX) and semiempirical (AM1 and PM3)
                                  methods  . . . . . . . . . . . . . . . . 200--208
            T. J. O'Donnell and   
          Shashidhar N. Rao and   
             Konrad Koehler and   
           Yvonne C. Martin and   
                 Beverly Eccles   A general approach for atom-type
                                  assignment and the interconversion of
                                  molecular structure files  . . . . . . . 209--214
                 M. W. Wong and   
                G. Corongiu and   
                    E. Clementi   Two-electron integral evaluation for
                                  uncontracted geometrical-type Gaussian
                                  functions  . . . . . . . . . . . . . . . 215--219
            P. Duane Walker and   
          Gustavo A. Arteca and   
                  Paul G. Mezey   A complete shape characterization for
                                  molecular charge densities represented
                                  by Gaussian-type functions . . . . . . . 220--230
             Richard E. Overill   Towards the truly nonempirical
                                  computation of hyperfine interactions: a
                                  contribution to the debate on the
                                  $t$-butyl radical  . . . . . . . . . . . 231--236
                   Mario Blanco   Molecular silverware. I. General
                                  solutions to excluded volume constrained
                                  problems . . . . . . . . . . . . . . . . 237--247
             K. Balasubramanian   Comments on the characteristic
                                  polynomial of a graph  . . . . . . . . . 248--253
                  P. S. Rao and   
            R. J. McEachern and   
                     J. A. Weil   On a proposed radiation-induced
                                  polaronic hole in silicon dioxide  . . . 254--265
              Donald G. Truhlar   A simple approximation for the
                                  vibrational partition function of a
                                  hindered internal rotation . . . . . . . 266--270
        Michael J. Mitchell and   
             J. Andrew McCammon   Free energy difference calculations by
                                  thermodynamic integration: Difficulties
                                  in obtaining a precise value . . . . . . 271--275
             Abbas Farazdel and   
                  Michel Dupuis   On the determination of the minimum on
                                  the crossing seam of two potential
                                  energy surfaces  . . . . . . . . . . . . 276--282
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 3, April, 1991

               F. Perez Pla and   
          J. J. Baeza Baeza and   
             G. Ramis Ramos and   
                       J. Palou   OPKINE, a multipurpose program for
                                  kinetics . . . . . . . . . . . . . . . . 283--291
                Mark J. Forster   Comparison of compuational methods for
                                  simulating nuclear Overhauser effects in
                                  NMR spectroscopy . . . . . . . . . . . . 292--300
         Rosanna Bonaccorsi and   
              Roberto Cammi and   
                  Jacopo Tomasi   On the ab initio geometry optimization
                                  of molecular solutes . . . . . . . . . . 301--309
               Karel Zimmermann   ORAL: All purpose molecular mechanics
                                  simulator and energy minimizer . . . . . 310--319
            James J. P. Stewart   Optimization of parameters for
                                  semiempirical methods. III Extension of
                                  PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd,
                                  In, Sn, Sb, Te, Hg, Tl, Pb, and Bi . . . 320--341
          Stephen R. Wilson and   
                  Weili Cui and   
         Jules W. Moskowitz and   
               Kevin E. Schmidt   Applications of simulated annealing to
                                  the conformational analysis of flexible
                                  molecules  . . . . . . . . . . . . . . . 342--349
             Larry P. Davis and   
          Larry W. Burggraf and   
                 Donn M. Storch   Hydration of small anions: Calculations
                                  by the AM1 semiempirical method  . . . . 350--358
                 Akio Kitao and   
                  Nobuhiro G\=o   Conformational dynamics of polypeptides
                                  and proteins in the dihedral angle space
                                  and in the Cartesian coordinate space:
                                  Normal mode analysis of deca-alanine . . 359--368
                    John Mullay   A simple method for calculating atomic
                                  charges in charged molecular systems of
                                  biochemical interest . . . . . . . . . . 369--375
                 Da-Hong Lu and   
               Meishan Zhao and   
              Donald G. Truhlar   Projection operator method for geometry
                                  optimization with constraints  . . . . . 376--384
              K. Palmö and   
         L.-O. Pietilä and   
                       S. Krimm   Construction of molecular mechanics
                                  energy functions by mathematical
                                  transformation of ab initio force fields
                                  and structures . . . . . . . . . . . . . 385--390
              Randall S. Dumont   A Metropolis Monte Carlo method for
                                  computing microcanonical statistical
                                  rate constants . . . . . . . . . . . . . 391--401
           Craig E. Kundrot and   
              Jay W. Ponder and   
           Frederic M. Richards   Algorithms for calculating excluded
                                  volume and its derivatives as a function
                                  of molecular conformation and their use
                                  in energy minimization . . . . . . . . . 402--409
             Louis Carlacci and   
                  Kuo-Chen Chou   New development on energetic approach to
                                  the packing in proteins  . . . . . . . . 410--415
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 4, May, 1991

             W. S. Verwoerd and   
                      K. Weimer   Comparison of semiempirical calculations
                                  for silicon compounds  . . . . . . . . . 417--420
              Jan H. Jensen and   
                 Mark S. Gordon   Splicing I: Using mixed basis sets in ab
                                  initio calculations  . . . . . . . . . . 421--426
            Petko M. Ivanov and   
      Tatyana G. Momchilova and   
             Ivan G. Pojarlieff   Molecular mechanics (MM) and MM-EHMO
                                  conformational analysis of the
                                  diastereoisomers of
                                  3-amino-1,2,3-triphenyl-1-propyl
                                  chloride . . . . . . . . . . . . . . . . 427--434
           Anthony Nicholls and   
                    Barry Honig   A rapid finite difference algorithm,
                                  utilizing successive over-relaxation to
                                  solve the Poisson--Boltzmann equation    435--445
            R. J. McEachern and   
                  P. S. Rao and   
                     J. A. Weil   Ab initio calculations on CO$_4$ centers
                                  in silicon dioxide . . . . . . . . . . . 446--453
                      Kim Sharp   Incorporating solvent and ion screening
                                  into molecular dynamics using the
                                  finite-difference Poisson--Boltzmann
                                  method . . . . . . . . . . . . . . . . . 454--468
                      Uri Dinur   Atomic multipoles and perpendicular
                                  electrostatic forces in diatomic and
                                  planar molecules . . . . . . . . . . . . 469--486
                S. P. Karna and   
                      M. Dupuis   Frequency dependent nonlinear optical
                                  properties of molecules: Formulation and
                                  implementation in the HONDO program  . . 487--504
         Kathleen A. Palmer and   
             Harold A. Scheraga   Standard-geometry chains fitted to X-ray
                                  derived structures: Validation of the
                                  rigid-geometry approximation. I. Chain
                                  closure through a limited search of
                                  ``loop'' conformations . . . . . . . . . 505--526
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 5, June, 1991

           Mircea V. Diudea and   
           Ovidiu Minailiuc and   
           Alexandru T. Balaban   Molecular topology. IV. Regressive
                                  vertex degrees (new graph invariants)
                                  and derived topological indices  . . . . 527--535
              Rafik Karaman and   
         Jun-Tsu Luke Huang and   
                   James L. Fry   Correlation of singlet-triplet gaps for
                                  aryl carbenes calculated by MINDO/3,
                                  MNDO, AM1, and PM3 with Hammett-type
                                  substituent constants  . . . . . . . . . 536--545
              D. B. Chesnut and   
                   D. W. Wright   Chemical shift bond derivatives for
                                  molecules containing first-row atoms . . 546--559
                    D. Frye and   
               A. Preiskorn and   
                    E. Clementi   The Hylleraas--CI method in molecular
                                  calculations. III. Implementation and
                                  numerical verification of a
                                  three-electron many-center theory  . . . 560--564
             Brian J. Smith and   
               Colin J. Marsden   Conformational preferences of XONO$_2$
                                  systems (X = H, F, Cl, CH$_3$) from ab
                                  initio techniques  . . . . . . . . . . . 565--574
                   R. J. Zauhar   The incorporation of hydration forces
                                  determined by continuum electrostatics
                                  into molecular mechanics simulations . . 575--583
               Maged Khalil and   
            Robert J. Woods and   
           Donald F. Weaver and   
            Vedene H. Smith Jr.   An examination of inter molecular and
                                  intra molecular hydrogen bonding in
                                  biomolecules by AM1 and MNDO/M
                                  semiempirical molecular orbital studies  584--593
               Akbar Nayeem and   
                 Jorge Vila and   
             Harold A. Scheraga   A comparative study of the
                                  simulated-annealing and Monte
                                  Carlo-with-minimization approaches to
                                  the minimum-energy structures of
                                  polypeptides: [Met]-enkephalin . . . . . 594--605
                  Jon Baker and   
                Warren J. Hehre   Geometry optimization in Cartesian
                                  coordinates: the end of the $Z$-matrix?  606--610
                  S. Tolosa and   
                J. Espinosa and   
       F. J. Olivares del Valle   Computation of spectroscopic properties
                                  of van der Waals systems from post-SCF
                                  ab initio potentials including the EICP
                                  alternative counterpoise technique . . . 611--619
          David M. Ferguson and   
               Peter A. Kollman   Can the Lennard-Jones $6$--$12$ function
                                  replace the $10$--$12$ form in molecular
                                  mechanics calculations?  . . . . . . . . 620--626
       Tahir Ça\ugin and   
             Michael Holder and   
          B. Montgomery Pettitt   A method for modeling icosahedral
                                  virions: Rotational symmetry boundary
                                  conditions . . . . . . . . . . . . . . . 627--634
             Donald B. Boyd and   
             John D. Snoddy and   
                    Ho-Shen Lin   Molecular simulations of DD-peptidase, a
                                  model ß-lactam-binding protein: Synergy
                                  between X-ray crystallography and
                                  computational chemistry  . . . . . . . . 635--644
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 6, July, 1991

                Martin Saunders   Searching for conformers of nine- to
                                  twelve-ring hydrocarbons on the MM2 and
                                  MM3 energy surfaces: Stochastic search
                                  for interconversion pathways . . . . . . 645--663
       Carlos Alemán and   
            Enric I. Canela and   
              Rafael Franco and   
                 Modesto Orozco   A new strategy for the evaluation of
                                  force parameters from quantum mechanical
                                  computations . . . . . . . . . . . . . . 664--674
           Miroslaw Szafran and   
                    Jacek Koput   PM3 study of the proton affinities of
                                  2-, 3-, and 4-monosubstituted pyridines
                                  in the gas phase . . . . . . . . . . . . 675--680
           Angelina Kantola and   
             Hugo O. Villar and   
                  Gilda H. Loew   Atom based parametrization for a
                                  conformationally dependent hydrophobic
                                  index  . . . . . . . . . . . . . . . . . 681--689
              V. J. Barclay and   
                James S. Wright   MRD--CI potential surfaces using
                                  balanced basis sets. VI. Correlation of
                                  bond order with bond function
                                  composition for first-row diatomic
                                  molecules  . . . . . . . . . . . . . . . 690--696
            James S. Wright and   
                  V. J. Barclay   Bond functions, covalent potential
                                  curves, and the basis set superposition
                                  error  . . . . . . . . . . . . . . . . . 697--704
          Gustavo A. Arteca and   
Alfonso Hernández-Laguna and   
      Juan J. Rández and   
            Yves G. Smeyers and   
                  Paul G. Mezey   A topological analysis of molecular
                                  electrostatic potential on van der Waals
                                  surfaces for histamine and 4-substituted
                                  derivatives as H$_2$-receptor agonists   705--716
         Yasuhiko Shiratori and   
               Setsuko Nakagawa   Parametrization of calcium binding site
                                  in proteins and molecular dynamics
                                  simulation on phospholipase A$_2$  . . . 717--730
            Philippe Lagant and   
        Philippe Derreumaux and   
            Gerard Vergoten and   
               Warner Peticolas   The use of ultraviolet resonance Raman
                                  intensities to test proposed molecular
                                  force fields for nucleic acid bases  . . 731--741
             David R. Fagerburg   Comparison of AM1 and ab initio
                                  calculation of the carbon-carbon bond
                                  rotation in ethylene glycol diacetate    742--745
                    Huajun Wang   Grid-search molecular accessible surface
                                  algorithm for solving the protein
                                  docking problem  . . . . . . . . . . . . 746--750
           Edgar W. Ignacio and   
           H. Bernhard Schlegel   On the additivity of basis set effects
                                  in some simple fluorine containing
                                  systems  . . . . . . . . . . . . . . . . 751--760
         Robert W. Williams and   
               Alfred H. Lowrey   Effects of hydration on scale factors
                                  for ab initio force constants  . . . . . 761--777
                      Anonymous   Announcements  . . . . . . . . . . . . . 778--778
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 7, September, 1991

          P. Venuvanalingam and   
                   P. Thangavel   Parallel algorithm for the computation
                                  of characteristic polynomials of
                                  chemical graphs  . . . . . . . . . . . . 779--783
               F. M. Floris and   
                  J. Tomasi and   
            J. L. Pascual Ahuir   Dispersion and repulsion contributions
                                  to the solvation energy: Refinements to
                                  a simple computational model in the
                                  continuum approximation  . . . . . . . . 784--791
          Santiago Olivella and   
           José Salvador   The half-projected Hartree--Fock model
                                  for computing thermally ``forbidden''
                                  pericyclic reactions . . . . . . . . . . 792--802
                  Yufei Guo and   
                M. A. Whitehead   An alternative self-interaction
                                  correction in the generalized exchange
                                  local-density functional theory  . . . . 803--810
        M. P. Fülscher and   
                   E. L. Mehler   Self-consistent, nonorthogonal group
                                  function approximation. III. Approaches
                                  for modeling intermolecular interactions 811--828
      Jan Hlavá\vcek and   
    Václav Mat\uejka and   
           Petr \vCársky   MM2 study on the conformation of
                                  $N$-acetyl- L-amino acid
                                  $N$'-methylamides with aliphatic side
                                  chain and their N$^\alpha$-methyl
                                  derivatives  . . . . . . . . . . . . . . 829--838
          Ingrid Pettersson and   
              Klaus Gundertofte   Conformational energies and rotational
                                  barriers in 3-methyl-1-butene and
                                  1-butene: an ab initio and molecular
                                  mechanics study  . . . . . . . . . . . . 839--843
             Dora M. Schnur and   
         Mark V. Grieshaber and   
               J. Phillip Bowen   Development of an internal searching
                                  algorithm for parameterization of the
                                  MM2/MM3 force fields . . . . . . . . . . 844--849
           Carol A. Venanzi and   
          Christopher Plant and   
              Thomas J. Venanzi   A molecular orbital study of amiloride   850--861
                   C. S. Wu and   
                W. C. Neely and   
                   S. D. Worley   A semiempirical theoretical study of the
                                  molecular interaction of cocaine with
                                  the biological substrate glycine . . . . 862--867
                Huajun Wang and   
                Cyrus Levinthal   A vectorized algorithm for calculating
                                  the accessible surface area of
                                  macromolecules . . . . . . . . . . . . . 868--871
    Saulo A. Vázquez and   
      Miguel A. Ríos and   
               Luis Carballeira   A molecular mechanics study of
                                  conformational trends in simple alcohols
                                  and ethers. Part I: Geometric trends . . 872--879
              G. A. Crowder and   
                 G. O. Carlisle   Conformational studies of
                                  2-methylbutyronitrile and
                                  3-methyl-1-pentyne by vibrational
                                  spectroscopy and molecular mechanics . . 880--884
             Elisabete Suto and   
          M. M. C. Ferreira and   
                   Roy E. Bruns   Principal component analysis of dipole
                                  moment derivative signs of chloroform    885--890
             Elaine C. Meng and   
               Richard A. Lewis   Determination of molecular topology and
                                  atomic hybridization states from heavy
                                  atom coordinates . . . . . . . . . . . . 891--898
          Paul S. Charifson and   
          Richard G. Hiskey and   
            Lee G. Pedersen and   
                  Lee F. Kuyper   Free energy calculations on calcium and
                                  magnesium complexes: Protein and
                                  phospholipid model systems . . . . . . . 899--908
           Malcolm E. Davis and   
             J. Andrew McCammon   Dielectric boundary smoothing in finite
                                  difference solutions of the Poisson
                                  equation: an approach to improve
                                  accuracy and convergence . . . . . . . . 909--912
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 8, October, 1991

        György G. Ferenczy   Charges derived from distributed
                                  multipole series . . . . . . . . . . . . 913--917
             Philippe Alard and   
              Shoshana J. Wodak   Detection of cavities in a set of
                                  interpenetrating spheres . . . . . . . . 918--922
          Andrew L. Sargent and   
                Michael B. Hall   Basis sets for geometry optimizations of
                                  second-row transition metal inorganic
                                  and organometallic complexes . . . . . . 923--933
           Giuliano Alagona and   
              Caterina Ghio and   
                Claudio Pratesi   Force field parameters for molecular
                                  mechanical simulation of dehydroamino
                                  acid residues  . . . . . . . . . . . . . 934--942
            Rob W. W. Hooft and   
             Jan A. Kanters and   
                      Jan Kroon   Implementation and use of the method of
                                  prudent ascent in conformational
                                  analysis using molecular mechanics . . . 943--947
        Michael B. Coolidge and   
             John E. Marlin and   
            James J. P. Stewart   Calculations of molecular vibrational
                                  frequencies using semiempirical methods  948--952
                C. Kozmutza and   
                       E. Kapuy   Counterpoise corrected calculations at
                                  the correlated level: a simplified
                                  method using LMOs  . . . . . . . . . . . 953--958
                 Ann M. Richard   Quantitative comparison of molecular
                                  electrostatic potentials for
                                  structure-activity studies . . . . . . . 959--969
                 Milan Randi\'c   On computation of optimal parameters for
                                  multivariate analysis of
                                  structure-property relationship  . . . . 970--980
        Alexander A. Rashin and   
                Joseph Malinsky   New method for the computation of ionic
                                  distribution around rod-like
                                  polyelectrolytes with the helical
                                  distribution of charges. I. General
                                  approach and a nonlinearized
                                  Poisson--Boltzmann equation  . . . . . . 981--993
                 P. V. Maye and   
                  C. A. Venanzi   Host-guest preorganization and
                                  complementarity: a molecular mechanics
                                  and molecular dynamics study of cation
                                  complexes of a cyclic urea-anisole
                                  spherand . . . . . . . . . . . . . . . . 994--1007
                Shahul H. Nilar   Applications of the simulated annealing
                                  method to intermolecular interactions    1008--1013
                   Xiche Hu and   
            William L. Hase and   
                 Tony Pirraglia   Vectorization of the general Monte Carlo
                                  classical trajectory program VENUS . . . 1014--1024
             Gilles Klopman and   
                  Shaomeng Wang   A computer automated structure
                                  evaluation (CASE) approach to
                                  calculation of partition coefficient . . 1025--1032
            Terry R. Stouch and   
              Keith B. Ward and   
             Amanda Altieri and   
               Arnold T. Hagler   Simulations of lipid crystals:
                                  Characterization of potential energy
                                  functions and parameters for lecithin
                                  molecules  . . . . . . . . . . . . . . . 1033--1046
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 9, November, 1991

     J. J. C. Teixeira-Dias and   
                  R. Fausto and   
   L. A. E. Batista de Carvalho   The C$_\alpha$\bondC internal rotation
                                  in $\alpha$-alkyl substituted carbonyls
                                  and thiocarbonyls: CH(CH$_3$)$_2$C
                                  (\doublebondX) Y H (X, Y\doublebondO or
                                  S) . . . . . . . . . . . . . . . . . . . 1047--1057
                  Hans Horn and   
           Horst Weiß and   
         Marco Háser and   
              Michael Ehrig and   
              Reinhart Ahlrichs   Prescreening of two-electron integral
                                  derivatives in SCF gradient and Hessian
                                  calculations . . . . . . . . . . . . . . 1058--1064
      Berthold von Freyberg and   
                   Werner Braun   Efficient search for all low energy
                                  conformations of polypeptides by Monte
                                  Carlo methods  . . . . . . . . . . . . . 1065--1076
           Estanislao Silla and   
Iñaki Tuñón and   
        Juan Luis Pascual-Ahuir   GEPOL: an improved description of
                                  molecular surfaces II. Computing the
                                  molecular area and volume  . . . . . . . 1077--1088
               Michael Lehd and   
                   Frank Jensen   A general procedure for obtaining wave
                                  functions obeying the virial theorem . . 1089--1096
               Hiroshi Kato and   
                   Eishi Tanaka   Stabilities of small Be$_n$ and B$_n$
                                  clusters ($4 \leq n \leq 8$) by
                                  vibrational analysis . . . . . . . . . . 1097--1109
        Jonathan M. Goodman and   
                 W. Clark Still   An unbounded systematic search of
                                  conformational space . . . . . . . . . . 1110--1117
             T. J. N. Brown and   
              R. B. Mallion and   
                  P. Pollak and   
     Branca R. M. de Castro and   
              J. A. N. F. Gomes   The number of spanning trees in
                                  Buckminsterfullerene . . . . . . . . . . 1118--1124
       Libero J. Bartolotti and   
            Lee G. Pedersen and   
              Paul S. Charifson   Long range nonbonded attractive
                                  constants for some charged atoms . . . . 1125--1128
                Mark Froimowitz   Molecular geometries and heats of
                                  formation of C$_{60}$ and C$_{70}$ as
                                  computed by MM2-87 . . . . . . . . . . . 1129--1133
           Jeffrey P. Jones and   
             Jeffrey L. Urbauer   Theoretical kinetic isotope effects for
                                  the hydride transfer from formate to
                                  carbon dioxide: a comparison of theory
                                  with experiment  . . . . . . . . . . . . 1134--1141
             Shahrzad Kabir and   
               Anne-Marie Sapse   An ab initio study of the proton
                                  affinities of some heteroatomic rings:
                                  Imidazole, oxazole, and thiazole . . . . 1142--1146
    Rudolf Zahradník and   
                  V. Balaji and   
                    Josef Michl   An SCF study of 10-vertex and 12-vertex
                                  boranes and heteroboranes  . . . . . . . 1147--1156
        James J. P. Stewart and   
            Michael B. Coolidge   Semiempirical vibrational and electronic
                                  structures of C$_{60}$ and C$_{70}$  . . 1157--1162
                      Anonymous   Announcements  . . . . . . . . . . . . . 1163--1163
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 12, Number 10, December, 1991

Angels González-Lafont and   
       José M. Lluch and   
              Antonio Oliva and   
            Juan Bertrán   A Monte Carlo simulation of free energy
                                  relationships for the electron transfer
                                  reaction between Fe$^+$ and Fe$^{2+}$ in
                                  water  . . . . . . . . . . . . . . . . . 1165--1171
J. M. García de la Vega and   
                      B. Miguel   Approximate STO functions for the
                                  first-row transition metal atoms . . . . 1172--1181
             Nicholas Bodor and   
                  Ming-Ju Huang   Predicting partition coefficients for
                                  isomeric diastereoisomers of some
                                  tripeptide analogs . . . . . . . . . . . 1182--1186
                S. L. Price and   
              C. H. Faerman and   
                   C. W. Murray   Toward accurate transferable
                                  electrostatic models for polypeptides: a
                                  distributed multipole study of blocked
                                  amino acid residue charge distributions  1187--1197
          Gustavo A. Arteca and   
             Naomi D. Grant and   
                  Paul G. Mezey   Variable atomic radii based on some
                                  approximate configurational invariance
                                  and transferability properties of the
                                  electron density . . . . . . . . . . . . 1198--1210
                Rita Kakkar and   
                    Vibha Walia   Unimolecular rearrangements of
                                  ethylnitrene: an exploratory theoretical
                                  study  . . . . . . . . . . . . . . . . . 1211--1216
               Herbert W. Jones   Analytic Löwdin alpha-function method for
                                  two-center electron-repulsion integrals
                                  over Slater-type orbitals  . . . . . . . 1217--1222
             Mark H. Holmes and   
                  Jonathan Bell   The application of symbolic computing to
                                  chemical kinetic reaction schemes  . . . 1223--1231
              Piotr Cieplak and   
                  Peter Kollman   On the use of electrostatic potential
                                  derived charges in molecular mechanics
                                  force fields. The relative solvation
                                  free energy of cis- and
                                  trans-$N$-methyl-acetamide . . . . . . . 1232--1236
          J. J. Soares Neto and   
                 Jan Linderberg   A fully three-dimensional finite element
                                  method calculation for the vibrational
                                  levels of H$_2$O and D$_2$O  . . . . . . 1237--1242
                     X. Liu and   
                    D. J. Klein   The graph isomorphism problem  . . . . . 1243--1251
                     X. Liu and   
                D. J. Klein and   
              T. G. Schmalz and   
                    W. A. Seitz   Generation of carbon-cage polyhedra  . . 1252--1259
                D. J. Klein and   
                         X. Liu   Many-body conjugated-circuit
                                  computations . . . . . . . . . . . . . . 1260--1264
                     X. Liu and   
                D. J. Klein and   
                W. A. Seitz and   
                  T. G. Schmalz   Sixty-atom carbon cages  . . . . . . . . 1265--1269
              John E. Mertz and   
          Douglas J. Tobias and   
      Charles L. Brooks III and   
                    U. C. Singh   Vector and parallel algorithms for the
                                  molecular dynamics simulation of
                                  macromolecules on shared-memory
                                  computers  . . . . . . . . . . . . . . . 1270--1277
         Marcus E. Brewster and   
              Ming-Ju Huang and   
          James J. Kaminski and   
                   Emil Pop and   
                 Nicholas Bodor   Reactivity of biologically important
                                  reduced pyridines. VIII. A semiempirical
                                  (AM1) study of the oxidation of
                                  3-substituted-1-methyl-1,4-dihydropyridines  1278--1282
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 13, Number 1, January, 1992

                  G. Perrot and   
                   B. Cheng and   
               K. D. Gibson and   
                    J. Vila and   
               K. A. Palmer and   
                  A. Nayeem and   
                 B. Maigret and   
                 H. A. Scheraga   MSEED: a program for the rapid
                                  analytical determination of accessible
                                  surface areas and their derivatives  . . 1--11
             Shuichi Yahiro and   
                 Yasuhiko Gondo   A vector processing algorithm of
                                  auxiliary integral evaluation for
                                  two-electron Gaussian integrals  . . . . 12--16
          M. V. Szombathely and   
             P. Bräuer and   
                    M. Jaroniec   The solution of adsorption integral
                                  equations by means of the regularization
                                  method . . . . . . . . . . . . . . . . . 17--32
                Yaxiong Sun and   
               Peter A. Kollman   Conformational sampling and ensemble
                                  generation by molecular dynamics
                                  simulations: 18-Crown-6 as a test case   33--40
             David A. Wertz and   
                Chen-Xi Shi and   
               Carol A. Venanzi   A comparison of distance geometry and
                                  molecular dynamics simulation techniques
                                  for conformational analysis of
                                  $\beta$-cyclodextrin . . . . . . . . . . 41--56
          Maria Kontoyianni and   
          Andrew J. Hoffman and   
               J. Phillip Bowen   Ab initio and molecular mechanics
                                  calculations on imine derivatives: a
                                  study of the rotational barriers and the
                                  development of MM2 parameters  . . . . . 57--65
        Jacqueline J. Sines and   
         J. Andrew McCammon and   
              Stuart A. Allison   Kinetic effects of multiple charge
                                  modifications in enzyme-substrate
                                  reactions: Brownian dynamics simulations
                                  of Cu, Zn superoxide dismutase . . . . . 66--69
                 T. Ziegler and   
                   G. L. Gutsev   On the evaluation of molecular electron
                                  affinities by approximate density
                                  functional theory  . . . . . . . . . . . 70--75
       Carl-Dieter Zachmann and   
            Wolfgang Heiden and   
        Micheal Schlenkrich and   
          Jürgen Brickmann   Topological analysis of complex
                                  molecular surfaces . . . . . . . . . . . 76--84
                    Jian Li and   
      Paulo Correa De Mello and   
                       Karl Jug   Extension of SINDO1 to transition metal
                                  compounds  . . . . . . . . . . . . . . . 85--92
                    Jian Li and   
                       Karl Jug   Application of SINDO1 to
                                  organo-transition metal compounds  . . . 93--101
            Michael K. Dowd and   
            Peter J. Reilly and   
               Alfred D. French   Conformational analysis of trehalose
                                  disaccharides and analogues using MM3    102--114
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 2, March, 1992

   F. J. Olivares del Valle and   
                  M. A. Aguilar   Correlation and solvation effects. IV. A
                                  systematic analysis of the influence of
                                  cavity size and shape on solvation
                                  properties in the polarizable continuum
                                  model with electron correlation  . . . . 115--134
      J. R. Alvarez-Collado and   
              Robert J. Buenker   On the numerical solution of the
                                  multidimensional vibrational
                                  time-independent Schroedinger equation   135--141
               Martin Speis and   
                    Volker Buss   Basis set and correlation energy
                                  dependence of geometry and harmonic
                                  frequencies of difluoroethane,
                                  CHF$_2$CH$_3$  . . . . . . . . . . . . . 142--147
                   C. Sousa and   
                   J. Rubio and   
                       F. Illas   Reliability of atomic natural orbital
                                  basis sets in calculations involving
                                  pseudopotentials . . . . . . . . . . . . 148--154
                Ramon Carbo and   
        Lluís Molino and   
                Blanca Calabuig   A concurrent algorithm for parallel
                                  calculation of eigenvalues and
                                  eigenvectors of real symmetric matrices  155--159
         Hans P. Lüthi and   
              John E. Mertz and   
       Martin W. Feyereisen and   
             Jan E. Almlöf   A coarse-grain parallel implementation
                                  of the direct SCF method . . . . . . . . 160--164
       Jürgen Breidung and   
                   Walter Thiel   A systematic ab initio study of the
                                  group V trihalides MX$_3$ and
                                  pentahalides MX$_5$ (M = P Bi, X = F I)  165--176
         Jorge M. Seminario and   
           Monica C. Concha and   
                 Peter Politzer   Calculated structures and relative
                                  stabilities of furoxan, some
                                  1,2-dinitrosoethylenes and other isomers 177--182
                Ruifeng Liu and   
                    Peter Pulay   Ab initio evidence for the stepwise
                                  mechanism of the McLafferty
                                  rearrangement of the butanal radical
                                  cation . . . . . . . . . . . . . . . . . 183--186
                 Yubin Wang and   
                 Zhenyi Wen and   
              Zhiyong Zhang and   
                      Quishi Du   New realization of loop driven direct CI 187--198
                 V. Luzhkov and   
                     A. Warshel   Microscopic models for quantum
                                  mechanical calculations of chemical
                                  processes in solutions: LD/AMPAC and
                                  SCAAS/AMPAC calculations of solvation
                                  energies . . . . . . . . . . . . . . . . 199--213
             Wayne C. Guida and   
          Regine S. Bohacek and   
                  Mark D. Erion   Probing the conformational space
                                  available to inhibitors in the
                                  thermolysin active site using Monte
                                  Carlo/energy minimization techniques . . 214--228
             George P. Ford and   
                    Bingze Wang   The optimized ellisoidal cavity and its
                                  application to the self-consistent
                                  reaction field calculation of hydration
                                  energies of cations and neutral
                                  molecules  . . . . . . . . . . . . . . . 229--239
                      Jon Baker   Geometry optimization in Cartesian
                                  coordinates: Constrained optimization    240--253
             Elisheva Goldstein   Book Review: \booktitleAlgorithms for
                                  chemists, by Jure Zupan, Wiley, New
                                  York, 1989, pp. 290. Price: \$120.00}    254--254
                 Tereza Varnali   Book Review: \booktitleComputational
                                  chemistry using the P.C., by Donald W.
                                  Rogers, VCH Publishers, Inc., New York,
                                  1990. pp. 224. Price: \$55.00} . . . . . 254--255
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 3, April, 1992

               Jan L. M. Dillen   PEFF: a program for the development of
                                  empirical force fields . . . . . . . . . 257--267
                    T. C. Chang   Pauli repulsion in the open shell
                                  species BeH and Co$^+$ . . . . . . . . . 268--274
           Wolfgang Förner   Davydov soliton dynamics: Initial state,
                                  boundary conditions, and numerical
                                  procedure  . . . . . . . . . . . . . . . 275--313
            Reiner Sustmann and   
              Willi Sicking and   
                   Helmut Quast   Analysis of an intermediate in a
                                  1,3-dipolar cycloaddition of
                                  methylsulfonyl azide . . . . . . . . . . 314--317
            M. Schaumberger and   
                 J. Köhler   Charge distributions of
                                  phosphorylcholine and its derivatives    318--328
         Kathleen A. Palmer and   
             Harold A. Scheraga   Standard-geometry chains fitted to X-ray
                                  derived structures: Validation of the
                                  rigid-geometry approximation. II.
                                  Systematic searches for short loops in
                                  proteins: Applications to bovine
                                  pancreatic ribonuclease A and human
                                  lysozyme . . . . . . . . . . . . . . . . 329--350
              Gordon M. Crippen   Exploring the conformation space of
                                  cycloalkanes by linearized embedding . . 351--361
          David M. Ferguson and   
          David A. Pearlman and   
           William C. Swope and   
               Peter A. Kollman   Free energy perturbation calculations
                                  involving potential function changes . . 362--370
                 Gyula Tasi and   
               Imre Kiricsi and   
             Horst Förster   Representation of molecules by atomic
                                  charges: a new population analysis . . . 371--379
          Brian K. Shoichet and   
             Irwin D. Kuntz and   
                 Dale L. Bodian   Molecular docking using shape
                                  descriptors  . . . . . . . . . . . . . . 380--397
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 4, May, 1992

Jeanne G. C. M. van Duijneveldt-van de Rijdt and   
       Frans B. van Duijneveldt   Methods for the calculation of V$_{oh}$
                                  in OH O hydrogen bonds . . . . . . . . . 399--407
              John Kendrick and   
           Elizabeth Robson and   
                  Sara McIntyre   Ab initio and molecular mechanics study
                                  of $n$-phenyl phthalimide and its
                                  crystal structure  . . . . . . . . . . . 408--413
              S. Kindermann and   
                  E. Michel and   
                        P. Otto   Parallelization of quantum mechanical
                                  integral calculations  . . . . . . . . . 414--422
         Mustafa R. Ibrahim and   
          Michael Bühl and   
              Reinhard Knab and   
 Paul von Ragué Schleyer   Vinyloxyborane and its isomers. An ab
                                  initio study of the C$_2$H$_5$BO
                                  potential energy surface, the barrier to
                                  1,3-shifts in $\beta$-ketoboranes, and
                                  the mechanism of the carbonylation
                                  reaction of boranes  . . . . . . . . . . 423--428
                Jan Hermans and   
                  R. H. Yun and   
               Amil G. Anderson   Precision of free energies calculated by
                                  molecular dynamics simulations of
                                  peptides in solution . . . . . . . . . . 429--442
                Antonio Rey and   
               Jeffrey Skolnick   Efficient algorithm for the
                                  reconstruction of a protein backbone
                                  from the $\alpha$-carbon coordinates . . 443--456
                   K. Hirao and   
                        K. Mogi   Floating functions satisfying the
                                  Hellmann--Feynman Theorem: single
                                  floating scheme  . . . . . . . . . . . . 457--467
        William J. Dunn III and   
                  Peter I. Nagy   Relative $\log P$ and solution structure
                                  for small organic solutes in the
                                  chloroform/water system using Monte
                                  Carlo methods  . . . . . . . . . . . . . 468--477
              Michael Sabio and   
                     Sid Topiol   A conformational analysis of
                                  3'-azido-3'-deoxythymidine . . . . . . . 478--491
            Steven L. Dixon and   
                  Peter C. Jurs   Atomic charge calculations for
                                  quantitative structure--property
                                  relationships  . . . . . . . . . . . . . 492--504
             Elaine C. Meng and   
          Brian K. Shoichet and   
                 Irwin D. Kuntz   Automated docking with grid-based energy
                                  evaluation . . . . . . . . . . . . . . . 505--524
          David M. Ferguson and   
               Ian R. Gould and   
         William A. Glauser and   
           Stefan Schroeder and   
               Peter A. Kollman   Comparison of ab initio, semiempirical,
                                  and molecular mechanics calculations for
                                  the conformational analysis of ring
                                  systems  . . . . . . . . . . . . . . . . 525--532
                J. F. Janak and   
                 P. C. Pattnaik   Protein calculations on parallel
                                  processors. I. Parallel algorithm for
                                  the potential energy . . . . . . . . . . 533--538
                Gilles Klopmand   Book Review: \booktitleConcepts and
                                  applications of molecular similarity, by
                                  Mark A. Johnson and Gerald M. Maggiora,
                                  eds., John Wiley & Sons, New York, 1990,
                                  393 pp. Price: \$65.00}  . . . . . . . . 539--540
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 5, June, 1992

              Anusch Peyman and   
           Hans-Dieter Beckhaus   Modeling a reaction path by molecular
                                  mechanics: Dimerization of carbon free
                                  radicals . . . . . . . . . . . . . . . . 541--550
               Ulrich Meier and   
  Christoph Van Wüllen and   
              Michael Schindler   Ab initio calculation of magnetic
                                  properties by the ``direct'' IGLO method 551--559
            Yasuyuki Kurita and   
           Chiyozo Takayama and   
                 Mitsuru Sasaki   Conformational analysis of 4
                                  h-1,3,2-benzodioxaphosphorin 2-sulfides
                                  with ab initio molecular orbital
                                  calculations . . . . . . . . . . . . . . 560--564
      Catherine E. Peishoff and   
                 J. Scott Dixon   Improvements to the distance geometry
                                  algorithm for conformational sampling of
                                  cyclic structures  . . . . . . . . . . . 565--569
           Desiderio A. Vasquez   Locally implicit solution of a
                                  reaction-diffusion system with stiff
                                  kinetics . . . . . . . . . . . . . . . . 570--578
                   Mark E. Snow   Powerful simulated-annealing algorithm
                                  locates global minimum of
                                  protein-folding potentials from multiple
                                  starting conformations . . . . . . . . . 579--584
           William C. Swope and   
              David M. Ferguson   Alternative expressions for energies and
                                  forces due to angle bending and
                                  torsional energy . . . . . . . . . . . . 585--594
              Sang Yeon Lee and   
                   Yoon Sup Lee   Kramers' restricted Hartree--Fock method
                                  for polyatomic molecules using ab initio
                                  relativistic effective core potentials
                                  with spin--orbit operators . . . . . . . 595--601
         Pawel M. Kozlowski and   
               Ludwik Adamowicz   Multicenter and multiparticle integrals
                                  for explicitly correlated Cartesian
                                  Gaussian-type functions  . . . . . . . . 602--613
                 Weida Tong and   
                Hongping Ye and   
                  Ding Rong and   
            Valerian T. D'Souza   Artificial redox enzymes. II. A
                                  computational chemistry study  . . . . . 614--621
               T. R. Stouch and   
             Donald E. Williams   Conformational dependence of
                                  electrostatic potential derived charges
                                  of a lipid headgroup:
                                  Glycerylphosphorylcholine  . . . . . . . 622--632
             Andrzej Sygula and   
              Peter W. Rabideau   Pathways for ring inversion in 9,
                                  10-dihydroanthracene, 9,
                                  10-dihydrophenanthrene, and 7,
                                  12-dihydropleiadene: Combined molecular
                                  orbital and molecular mechanics study    633--639
           Douglas A. Smith and   
        Charles W. Ulmer II and   
             Matthew J. Gilbert   Structural studies of aromatic amines
                                  and the DNA intercalating compounds
                                  m-AMSA and o-AMSA: Comparison of MNDO,
                                  AM1, and PM3 to experimental and ab
                                  initio results . . . . . . . . . . . . . 640--650
                   Mihaly Mezei   Polynomial path for the calculation of
                                  liquid state free energies from computer
                                  simulations tested on liquid water . . . 651--656
          Maria Kontoyianni and   
               J. Phillip Bowen   An ab initio and molecular mechanical
                                  investigation of ureas and amide
                                  derivatives  . . . . . . . . . . . . . . 657--666
                Timothy P. Wunz   Nucleoside free energy perturbation
                                  calculations: Mutation of
                                  purine-to-pyrimidine and
                                  pyrimidine-to-purine nucleosides . . . . 667--673
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 6, July, 1992

             Daniel Rinaldi and   
          Jean-Louis Rivail and   
              Noureddine Rguini   Fast geometry optimizationin
                                  self-cosistent reaction field
                                  computations on solvated molecules . . . 675--680
                    J. Frau and   
                  J. Donoso and   
            F. Muñoz and   
        F. García Blanco   Theoretical calculations of
                                  $\beta$-lactam antibiotics. III. AM1,
                                  MNDO, and MINDO/3 calculations of
                                  hydrolysis of $\beta$-lactam compound
                                  (azetidin-2-one ring)  . . . . . . . . . 681--692
               S. D. Morley and   
              D. E. Jackson and   
             M. R. Saunders and   
                   J. G. Vinter   DMC: a multifunctional hybrid
                                  dynamics/Monte Carlo simulation
                                  algorithm for the evaluation of
                                  conformational space . . . . . . . . . . 693--703
             Alexander Alex and   
                  Timothy Clark   MO-Studies of enzyme reaction
                                  mechanisms. I. Model molecular orbital
                                  study of the cleavage of peptides by
                                  carboxypeptidase A . . . . . . . . . . . 704--717
            Charles W. Bock and   
    Alexander V. Abramenkov and   
   George R. De Maré and   
             Yurii N. Panchenko   Effective internal rotation potential
                                  energy function of acryloyl fluoride,
                                  CH$_2$CHCFO  . . . . . . . . . . . . . . 718--721
     Berta Fernández and   
    Saulo A. Vázquez and   
          Miguel A. Ríos   Theoretical study of some nitriles:
                                  Intramolecular hydrogen bonds and
                                  anomeric effect  . . . . . . . . . . . . 722--729
            Andrew R. Leach and   
                 Irwin D. Kuntz   Conformational analysis of flexible
                                  ligands in macromolecular receptor sites 730--748
            Kenneth M. Merz Jr.   Analysis of a large data base of
                                  electrostatic potential derived atomic
                                  charges  . . . . . . . . . . . . . . . . 749--767
              Brock A. Luty and   
           Malcolm E. Davis and   
             J. Andrew McCammon   Electrostatic energy calculations by a
                                  Finite-difference method: Rapid
                                  calculation of charge--solvent
                                  interaction energies . . . . . . . . . . 768--771
               Ya-Jun Zheng and   
          Scott M. Le Grand and   
            Kenneth M. Merz Jr.   Conformational preferences for hydroxyl
                                  groups in substituted tetrahydropyrans   772--791
                 Milan Randi\'c   Book Review: \booktitleComputational
                                  chemical graph theory, Dennis H.
                                  Rouvray, ed., Nova Science Publisher,
                                  Inc., New York, 1990, 331 pp. ISBN
                                  0-947143-84-5. Price: \$72.00} . . . . . 792--792
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 7, September, 1992

                    E. W. Knapp   Long time dynamics of a polymer with
                                  rigid body monomer units relating to a
                                  protein model: Comparison with the rouse
                                  model  . . . . . . . . . . . . . . . . . 793--798
                  R. Fausto and   
L. A. E. Batista De Carvalho and   
         J. J. C. Teixeira-Dias   Conformational analysis of carbonyl and
                                  thiocarbonyl ethyl esters: the PHC(X)
                                  (X, Y = O or S) internal rotation  . . . 799--809
          J. J. Baeza Baeza and   
             G. Ramis Ramos and   
     F. Pérez Plá   Stiffness-Adaptive Taylor method for the
                                  integration of non-stiff and stiff
                                  kinetic models . . . . . . . . . . . . . 810--820
         Josep Martí and   
Agustí Lledós and   
        Juan Bertrán and   
                   Miquel Duran   Vibrational Stark effect: Theoretical
                                  determination through the semiempirical
                                  AM1 method . . . . . . . . . . . . . . . 821--829
    György G. Ferenczy and   
          Jean-Louis Rivail and   
Péter R. Surján and   
Gábor Náray-Szabó   NDDO fragment self-consistent field
                                  approximation for large electronic
                                  systems  . . . . . . . . . . . . . . . . 830--837
         Norman L. Allinger and   
        Lawrence R. Schmitz and   
                 Ioan Motoc and   
             Charles Bender and   
              Jan K. Labanowski   Heats of formation of organic molecules
                                  by Ab Initio calculations: Carboxylic
                                  acids and esters . . . . . . . . . . . . 838--841
                  L. Bonati and   
               U. Cosentino and   
               E. Fraschini and   
                    G. Moro and   
                       D. Pitea   Molecular electrostatic potential of
                                  substituted aromatic compounds: Factors
                                  affecting the differences between Ab
                                  Initio and semiempirical results . . . . 842--850
    Saulo A. Vázquez and   
      Miguel A. Ríos and   
        LuíS Carballeira   Molecular mechanics study of
                                  conformational trends in simple alcohols
                                  and ethers. II. Intramolecular hydrogen
                                  bonding  . . . . . . . . . . . . . . . . 851--859
      Miguel A. Ríos and   
  JesúS Rodríguez   Semiempirical study of compounds with
                                  O-H O intramolecular hydrogen bond . . . 860--866
     German Urbina-Villalba and   
      Leonardo J. Rodriguez and   
           German R. Castro and   
                Fernando Ruette   Semiempirical study of electronic and
                                  bonding properties of cobalt silicide
                                  clusters . . . . . . . . . . . . . . . . 867--873
           Alice Chung-Phillips   Torsional energy levels and wave
                                  functions  . . . . . . . . . . . . . . . 874--882
             W. A. Sokalski and   
                 M. Shibata and   
                    R. Rein and   
                 R. L. Ornstein   Cumulative atomic multipole moments
                                  complement any atomic charge model to
                                  obtain more accurate electrostatic
                                  properties . . . . . . . . . . . . . . . 883--887
            Frank A. Momany and   
                   Rebecca Rone   Validation of the general purpose
                                  QUANTA\reg 3.2/CHARMm\reg force field    888--900
                   J. M. Cullen   Localized electron pair theory for the
                                  calculation of ground state energies of
                                  large molecules  . . . . . . . . . . . . 901--911
              Sanchita Hati and   
                 Dipankar Datta   Electronegativity and Bader's bond
                                  critical point . . . . . . . . . . . . . 912--918
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 8, October, 1992

               Volker Jonas and   
            Gernot Frenking and   
               Manfred T. Reetz   Theoretical studies of organometallic
                                  compounds. I. All electron and
                                  pseudopotential calculations of
                                  Ti(CH$_3$)$_n$Cl$_{4 - n}$ ($n =
                                  0$--$4$) . . . . . . . . . . . . . . . . 919--934
               Volker Jonas and   
            Gernot Frenking and   
               Manfred T. Reetz   Theoretical studies of organometallic
                                  compounds. II. All electron and
                                  pseudopotential calculations of M
                                  (CH$_3$)$_n$Cl$_{4 - n}$ (M = C, Si, Ge,
                                  Sn, Pb; $n = 0$--$4$)  . . . . . . . . . 935--943
            Szczepan Roszak and   
        W. Andrzej Sokalski and   
               Joyce J. Kaufman   Correlated molecular and multicenter
                                  multipole moments in ground and excited
                                  states from multiple reference
                                  double-excitation configuration
                                  interaction calculations . . . . . . . . 944--951
           Shuichi Miyamoto and   
               Peter A. Kollman   Settle: an analytical version of the
                                  SHAKE and RATTLE algorithm for rigid
                                  water models . . . . . . . . . . . . . . 952--962
             Craig A. Gough and   
          Stephen E. Debolt and   
               Peter A. Kollman   Derivation of fluorine and hydrogen atom
                                  parameters using liquid simulations  . . 963--970
          David L. Veenstra and   
          David M. Ferguson and   
               Peter A. Kollman   How transferable are hydrogen parameters
                                  in molecular mechanics calculations? . . 971--978
          John D. Westbrook and   
             Ronald M. Levy and   
        Karsten Krogh-Jespersen   Molecular electrostatic potentials and
                                  partial atomic charges from correlated
                                  wave functions: Applications to the
                                  electronic ground and excited states of
                                  3-methylindole . . . . . . . . . . . . . 979--989
             John J. Houser and   
                 Gilles Klopman   Rapid estimation of charge distribution.
                                  II. Heteroatoms  . . . . . . . . . . . . 990--996
Paul von Ragué Schleyer and   
José Walkimar De M. Carneiro   Does CH prefer a C$_{2v}$ rather than a
                                  C$_s$ structure? . . . . . . . . . . . . 997--1003
         Robert C. Morrison and   
                   Guanghua Liu   Extended Koopmans' theorem: Approximate
                                  ionization energies from MCSCF wave
                                  functions  . . . . . . . . . . . . . . . 1004--1010
              Shankar Kumar and   
          John M. Rosenberg and   
             Djamal Bouzida and   
         Robert H. Swendsen and   
               Peter A. Kollman   THE weighted histogram analysis method
                                  for free-energy calculations on
                                  biomolecules. I. The method  . . . . . . 1011--1021
                  S. L. Lin and   
          J. Mellor-Crummey and   
              B. M. Pettitt and   
             G. N. Phillips Jr.   Molecular dynamics on a
                                  distributed-memory multiprocessor  . . . 1022--1035
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 9, November, 1992

           Oscar N. Ventura and   
    Elena L. CoitiñO and   
Agustí Lledós and   
                   Juan Bertran   Analysis of the gas-phase addition of
                                  water to formaldehyde: a semiempirical
                                  and ab initio study of bifunctional
                                  catalysis by H$_2$O  . . . . . . . . . . 1037--1046
                F. Bockisch and   
                J. C. Rayez and   
                 D. Liotard and   
                      B. Duguay   Theoretical studies of
                                  $[n]$paracyclophanes and their valence
                                  isomers. I. Geometries, strain energies,
                                  and enthalpies of the inter-conversions
                                  of $[n]$paracyclophanes and their Dewar
                                  benzene isomers  . . . . . . . . . . . . 1047--1056
        Victor Pérez and   
       José M. Lluch and   
            Juan Bertrán   Monte Carlo simulation of the diabatic
                                  free energy curves for a dissociative
                                  electron transfer reaction in a polar
                                  solvent  . . . . . . . . . . . . . . . . 1057--1065
      Alexander I. Boldyrev and   
        Paul v. R. Schleyer and   
                 D. Higgins and   
              Colin Thomson and   
            Sofia S. Kramarenko   Ab initio investigation of the
                                  structures and stabilities of
                                  CH$_2$N$_2$, CHFN$_2$, and CF$_2$N$_2$
                                  isomers: Important consequences of MP2
                                  optimizations  . . . . . . . . . . . . . 1066--1078
Raúl E. Valdés-Pérez   Algorithm to generate reaction pathways
                                  for computer-assisted elucidation  . . . 1079--1088
      Christopher J. Cramer and   
              Donald G. Truhlar   PM3-SM3: a general parameterization for
                                  including aqueous solvation effects in
                                  the PM3 molecular orbital model  . . . . 1089--1097
                J. F. Janak and   
                 P. C. Pattnaik   Protein calculations on parallel
                                  processors. II. Parallel algorithm for
                                  the forces and molecular dynamics  . . . 1098--1102
              Mahmoud Korek and   
                 Hafez Kobeissi   Highly accurate diatomic centrifugal
                                  distortion constants for high orders and
                                  high levels  . . . . . . . . . . . . . . 1103--1108
                   Y. W. Xu and   
                 C. X. Wang and   
                      Y. Y. Shi   Improvements on the protein--dipole
                                  Langevin--dipole model . . . . . . . . . 1109--1113
              Brock A. Luty and   
           Malcolm E. Davis and   
             J. Andrew McCammon   Solving the finite-difference non-linear
                                  Poisson--Boltzmann equation  . . . . . . 1114--1118
            Juan J. Morales and   
          María J. Nuevo   General expression for the density
                                  dependence of the mori coefficients  . . 1119--1124
          Eugene L. Stewart and   
               J. Phillip Bowen   Molecular mechanics studies of ketene
                                  derivatives and related structures . . . 1125--1137
              Jenn-Huei Lii and   
             Norman L. Allinger   Intensities of infrared bands in
                                  molecular mechanics (MM3)  . . . . . . . 1138--1141
              K. Palmö and   
         L.-O. Pietilä and   
                       S. Krimm   Treatment of redundancies among internal
                                  coordinates in optimizing molecular
                                  mechanics force constants  . . . . . . . 1142--1150
               Ya-Jun Zheng and   
            Kenneth M. Merz Jr.   Study of hydrogen bonding interactions
                                  relevant to biomolecular structure and
                                  function . . . . . . . . . . . . . . . . 1151--1169
                      Anonymous   Announcement . . . . . . . . . . . . . . 1170--1170
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 13, Number 10, December, 1992

            H. R. Karfunkel and   
                  R. J. Gdanitz   Ab initio prediction of possible crystal
                                  structures for general organic molecules 1171--1183
             Achim Veldkamp and   
                Gernot Frenking   Theoretical studies of organometallic
                                  compounds. III. Structures and bond
                                  energies of FeCH$_n$ and FeCH ($n = 1,
                                  2, 3$) . . . . . . . . . . . . . . . . . 1184--1198
         Jesús R. Flores   From linear combinations to integrals: a
                                  new approach to the basis function
                                  problem  . . . . . . . . . . . . . . . . 1199--1209
                  M. Depner and   
           B. L. Schürmann   Molecular dynamics simulation of a
                                  poly(oxyethylene) chain dissolved in
                                  benzene  . . . . . . . . . . . . . . . . 1210--1215
                B. Velikson and   
                   T. Garel and   
                 J.-C. Niel and   
                  H. Orland and   
                    J. C. Smith   Conformational distribution of
                                  heptaalanine: Analysis using a new Monte
                                  Carlo chain growth method  . . . . . . . 1216--1233
    François Colonna and   
                Earl Evleth and   
János G. Ángyán   Critical analysis of electric field
                                  modeling: Formamide  . . . . . . . . . . 1234--1245
             Shuichi Yahiro and   
                 Yasuhiko Gondo   Vector processing algorithm for electron
                                  repulsion integrals in Ab Initio HF
                                  calculation based upon the PK
                                  supermatrix  . . . . . . . . . . . . . . 1246--1254
           P. L. Polavarapu and   
                     C. S. Ewig   Ab initio computed molecular structures
                                  and energies of the conformers of
                                  glucose  . . . . . . . . . . . . . . . . 1255--1261
          Gordon M. Crippen and   
          Andrew S. Smellie and   
            Wendy W. Richardson   Conformational sampling by a general
                                  linearized embedding algorithm . . . . . 1262--1274
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 14, Number 1, January, 1993

         Norman L. Allinger and   
           Paul von R. Schleyer   Editorial  . . . . . . . . . . . . . . . 1--1
      Wolfgang W. Schoeller and   
        Jörg Strutwolf and   
              Wilfried Haug and   
                    Thilo Busch   Rotational barrier in
                                  phosphatriafulvene: an MCSCF study . . . 3--7
    Markus P. Fülscher and   
               Per-Olof Widmark   An electron repulsion integral
                                  compression algorithm  . . . . . . . . . 8--12
   Vyacheslav G. Zakrzewski and   
           Wolfgang von Niessen   Vectorizable algorithm for green
                                  function and many-body perturbation
                                  methods  . . . . . . . . . . . . . . . . 13--18
                E. W. Knapp and   
            A. Irgens-Defregger   Off-lattice Monte Carlo method with
                                  constraints: Long-time dynamics of a
                                  protein model without nonbonded
                                  interactions . . . . . . . . . . . . . . 19--29
                 Ungsik Ryu and   
            Myeongcheol Kim and   
                   Yoon Sup Lee   Optimal use of the recurrence relations
                                  for the evaluation of molecular
                                  integrals over Cartesian Gaussian basis
                                  functions  . . . . . . . . . . . . . . . 30--36
              Matthias Kolb and   
                   Walter Thiel   MNDO parameters for helium:
                                  Optimization, tests, and application to
                                  endohedral fullerene--helium complexes   37--44
      Ji\vrí Kozelka and   
            Roger Savinelli and   
            Gaston Berthier and   
        Jean-Pierre Flament and   
                 Richard Lavery   Force field for platinum binding to
                                  adenine  . . . . . . . . . . . . . . . . 45--53
                 Eric Magnusson   Supplementary $d$ and $f$ functions in
                                  molecular wave functions: Optimum and
                                  nonoptimum exponents . . . . . . . . . . 54--66
                 Eric Magnusson   Supplementary $d$ and $f$ functions in
                                  molecular wave functions at large and
                                  small internuclear separations . . . . . 67--74
            Alan A. Shaffer and   
             Scott G. Wierschke   Comparison of computational methods
                                  applied to oxazole, thiazole, and other
                                  heterocyclic compounds . . . . . . . . . 75--88
           Marcus W. Jurema and   
              George C. Shields   Ability of the PM3 quantum-mechanical
                                  method to model inter molecular hydrogen
                                  bonding between neutral molecules  . . . 89--104
              Michael Holst and   
                   Faisal Saied   Multigrid solution of the
                                  Poisson--Boltzmann equation  . . . . . . 105--113
                   W. Glunt and   
               T. L. Hayden and   
                      M. Raydan   Molecular conformations from distance
                                  matrices . . . . . . . . . . . . . . . . 114--120
         Kenny B. Lipkowitz and   
            Michael A. Peterson   Benzene is not very rigid  . . . . . . . 121--125
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 2, February, 1993

           Douglas M. Jones and   
            Julia M. Goodfellow   Parallelization strategies for molecular
                                  simulation using the Monte Carlo
                                  algorithm  . . . . . . . . . . . . . . . 127--137
                W. Hanebeck and   
                   J. Gasteiger   Rapid empirical calculation of the first
                                  ($n$ or $\pi$) ionization potential of
                                  organic molecules  . . . . . . . . . . . 138--154
       Alexandru T. Balaban and   
                  Cornel Catana   Search for nondegenerate real vertex
                                  invariants and derived topological
                                  indexes  . . . . . . . . . . . . . . . . 155--160
           Frederick S. Lee and   
               Zhen Tao Chu and   
                  Arieh Warshel   Microscopic and semimicroscopic
                                  calculations of electrostatic energies
                                  in proteins by the POLARIS and ENZYMIX
                                  programs . . . . . . . . . . . . . . . . 161--185
         Elisheva Goldstein and   
                 Suqian Jin and   
          M. Robyn Carrillo and   
                 Robert J. Cave   Ab initio study of the ground and
                                  excited states of HCP and its isomer HPC 186--194
       William L. Jorgensen and   
                 Toan B. Nguyen   Monte Carlo simulations of the hydration
                                  of substituted benzenes with OPLS
                                  potential functions  . . . . . . . . . . 195--205
       William L. Jorgensen and   
             Ellen R. Laird and   
             Toan B. Nguyen and   
            Julian Tirado-Rives   Monte Carlo simulations of pure liquid
                                  substituted benzenes with OPLS potential
                                  functions  . . . . . . . . . . . . . . . 206--215
               Clarke W. Earley   Use of effective core potentials for ab
                                  initio calculations on molecular
                                  siloxanes and silicates  . . . . . . . . 216--225
          JoëL Pothier and   
       Jacques Gabarro-Arpa and   
                   Marc Le Bret   MORMIN: a quasi-Newtonian energy
                                  minimizer fitting the nuclear Overhauser
                                  data . . . . . . . . . . . . . . . . . . 226--236
               Atul Agarwal and   
              Ethan Will Taylor   $3$-D QSAR for intrinsic activity of
                                  5-HT$_{1A}$ receptor ligands by the
                                  method of comparative molecular field
                                  analysis . . . . . . . . . . . . . . . . 237--245
                  W. Heiden and   
                  T. Goetze and   
                   J. Brickmann   Fast generation of molecular surfaces
                                  from 3D data fields with an enhanced
                                  ``marching cube'' algorithm  . . . . . . 246--250
                  Andrew Holder   Further comments on the lack of
                                  homoaromaticity in triquinacene  . . . . 251--251
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 3, March, 1993

                 Thomas Fox and   
          Notker Rösch and   
                Randy J. Zauhar   Electrostatic solvent effects on the
                                  electronic structure of ground and
                                  excited states of molecules:
                                  Applications of a cavity model based
                                  upon a finite element method . . . . . . 253--262
             Manuel Dauchez and   
        Philippe Derreumaux and   
         Gérard Vergoten   Vibrational molecular force field of
                                  model compounds with biologic interest.
                                  II. Harmonic dynamics of both anomers of
                                  glucose in the crystalline state . . . . 263--277
                  K. Tasaki and   
                S. McDonald and   
                    J. W. Brady   Observations concerning the treatment of
                                  long-range interactions in molecular
                                  dynamics simulations . . . . . . . . . . 278--284
     Mikhail N. Glukhovtsev and   
Paul von Ragué Schleyer and   
Nicolaas J. R. van Eikema Hommes and   
Jose Walkimar De M. Carneiro and   
                   Wolfram Koch   Is tetrahedral H$_4^{2+}$ a minimum?
                                  Anomalous behavior of popular basis sets
                                  with the standard $p$ exponents on
                                  hydrogen . . . . . . . . . . . . . . . . 285--294
           Jeanmarie Guenot and   
               Peter A. Kollman   Conformational and energetic effects of
                                  truncating nonbonded interactions in an
                                  aqueous protein dynamics simulation  . . 295--311
          Stephen E. Debolt and   
               Peter A. Kollman   AMBERCUBE MD, parallelization of AMBER's
                                  molecular dynamics module for
                                  distributed-memory hypercube computers   312--329
            Martin Saunders and   
Hugo Alejandro Jiménez-Vázquez   Stochastic searches for lactone and
                                  cycloalkene conformers . . . . . . . . . 330--348
          Scott M. Le Grand and   
            Kenneth M. Merz Jr.   Rapid approximation to molecular surface
                                  area via the use of Boolean logic and
                                  look-up tables . . . . . . . . . . . . . 349--352
            Joseph J. Urban and   
               George R. Famini   Conformational dependence of the
                                  electrostatic potential-derived charges
                                  of dopamine: Ramifications in molecular
                                  mechanics force field calculations in
                                  the gas phase and in aqueous solution    353--362
                 Milan Randi\'c   Fitting of nonlinear regressions by
                                  orthogonalized power series  . . . . . . 363--370
           Miroslaw Szafran and   
           Mati M. Karelson and   
          Alan R. Katritzky and   
                Jacek Koput and   
              Michael C. Zerner   Reconsideration of solvent effects
                                  calculated by semiempirical quantum
                                  chemical methods . . . . . . . . . . . . 371--377
                      Anonymous   Announcements  . . . . . . . . . . . . . 378--378
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 4, April, 1993

               Rois Benassi and   
                  Ugo Folli and   
         Silvia Sbardellati and   
              Ferdinando Taddei   Conformational properties and homolytic
                                  bond cleavage of organic peroxides. I.
                                  An empirical approach based upon
                                  molecular mechanics and ab initio
                                  calculations . . . . . . . . . . . . . . 379--391
  Andreas Ritter von Onciul and   
                  Timothy Clark   Molecular orbital studies of enzyme
                                  mechanisms. II. Catalytic oxidation of
                                  alcohols by liver alcohol dehydrogenase  392--400
             Pierre Valiron and   
  Ágnes Vibók and   
            István Mayer   Comparison of a posteriori and a priori
                                  BSSE correction schemes for SCF
                                  intermolecular energies  . . . . . . . . 401--409
            L. Fernandez Pacios   Analytical density-dependent
                                  representation of Hartree--Fock atomic
                                  potentials . . . . . . . . . . . . . . . 410--421
            James R. Holden and   
                   Zuyue Du and   
                Herman L. Ammon   Prediction of possible crystal
                                  structures for C-, H-, N-, O-, and
                                  F-containing organic compounds . . . . . 422--437
          Joseph M. Salvino and   
            Peter R. Seoane and   
                Roland E. Dolle   Conformational analysis of bradykinin by
                                  annealed molecular dynamics and
                                  comparison to NMR-derived conformations  438--444
        Rajendra N. Shirsat and   
             Ajay C. Limaye and   
              Shridhar R. Gadre   Development of a restricted
                                  Hartree--Fock program INDMOL on PARAM: a
                                  highly parallel computer . . . . . . . . 445--451
               Gerardo Cisneros   Improved solutions to the one-center
                                  McMurchie--Davidson tree search problem  452--454
           Robert K.-Z. Tan and   
              Stephen C. Harvey   Yammp: Development of a molecular
                                  mechanics program using the modular
                                  programming method . . . . . . . . . . . 455--470
           Maciej Bagi\'nki and   
               Lucjan Piela and   
               Jeffrey Skolnick   The ethylene group as a peptide bond
                                  mimicking unit: a theoretical
                                  conformational analysis  . . . . . . . . 471--477
           Maciej Bagi\'nki and   
                   Lucjan Piela   Theoretical comparison of conformational
                                  properties of molecules: Conformational
                                  probability maps and similarity index    478--483
                Tony J. You and   
              Stephen C. Harvey   Finite element approach to the
                                  electrostatics of macromolecules with
                                  arbitrary geometries . . . . . . . . . . 484--501
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 5, May, 1993

             Guntram Rauhut and   
                  Timothy Clark   Multicenter point charge model for
                                  high-quality molecular electrostatic
                                  potentials from AM1 calculations . . . . 503--509
      Berthold Von Freyberg and   
                   Werner Braun   Minimization of empirical energy
                                  functions in proteins including
                                  hydrophobic surface area effects . . . . 510--521
                  Peng Wang and   
                 Yala Zhang and   
              Rainer Glaser and   
        Andrew Streitwieser and   
           Paul von R. Schleyer   Ab initio calculations on phosphorus
                                  compounds. II. Effects of disubstitution
                                  on ligand apicophilicity in phosphoranes 522--529
               Ibon Alkorta and   
             Hugo O. Villar and   
              Gustavo A. Arteca   Comparative study between ab initio and
                                  semiempirical electrostatic potentials
                                  on molecular surfaces  . . . . . . . . . 530--540
            Michael B. Bass and   
               Rick L. Ornstein   Substrate specificity of cytochrome
                                  P450cam for L- and D-norcamphor as
                                  studied by molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 541--548
                    Taijin Zhou   Study of localized molecular orbitals
                                  using group theory methods and its
                                  approach to the many-electron
                                  correlation problem. III. Orthogonal
                                  bonded functions . . . . . . . . . . . . 549--555
                Qiang Zheng and   
          Rakefet Rosenfeld and   
               Sandor Vajda and   
                 Charles Delisi   Loop closure via bond scaling and
                                  relaxation . . . . . . . . . . . . . . . 556--565
             Eric Schwegler and   
         Pawel M. Kozlowski and   
               Ludwik Adamowicz   Application of explicitly correlated
                                  Gaussian functions for calculations of
                                  the ground state of the beryllium atom   566--570
               Ibon Alkorta and   
             Hugo O. Villar and   
                 Raul E. Cachau   Conformational analysis of
                                  2,3,6,7-tetrahydroazepines with
                                  implications for D$_1$-selective
                                  benzazepines . . . . . . . . . . . . . . 571--578
           Franco Battaglia and   
              Emilio Gallicchio   FORTRAN routine to compute
                                  Born--Oppenheimer potential energy
                                  curves directly from spectroscopic data  579--586
             Modesto Orozco and   
                    F. J. Luque   Molecular interaction potential: a new
                                  tool for the theoretical study of
                                  molecular reactivity . . . . . . . . . . 587--602
             K. Balasubramanian   Computer generation of Hadamard matrices 603--619
               Ibon Alkorta and   
             Hugo O. Villar and   
                  Juan J. Perez   Comparison of methods to estimate the
                                  free energy of solvation:Importance in
                                  the modulation of the affinity of
                                  3-benzazepines for the D$_1$ receptor    620--626
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 6, June, 1993

M. Natália D. S. Cordeiro and   
     José A. N. F. Gomes   Ab initio copper--water interaction
                                  potential for the simulation of aqueous
                                  solutions  . . . . . . . . . . . . . . . 629--638
                   Karl Jug and   
                Gerald Geudtner   Treatment of hydrogen bonding in SINDO1  639--646
             Mercedes Rubio and   
          Francisco Torrens and   
José Sánchez-Marín   Are most of the stationary points in a
                                  molecular association minima?
                                  Application of Fraga's potential to
                                  benzene--benzene . . . . . . . . . . . . 647--654
         Norman L. Allinger and   
                         Yi Fan   Molecular mechanics calculations (MM3)
                                  on sulfones  . . . . . . . . . . . . . . 655--666
        Katalin Tóth and   
             Tapani A. Pakkanen   Model calculations for small closed-ring
                                  CdS clusters and chemisorption processes
                                  by a quantum chemical cluster approach   667--672
          Omar G. Stradella and   
          Giorgina Corongiu and   
                Enrico Clementi   Techniques for the compression of
                                  sequences of integer numbers and real
                                  numbers with fixed absolute precision    673--679
                   C. Sousa and   
               J. Casanovas and   
                   J. Rubio and   
                       F. Illas   Madelung fields from optimized point
                                  charges for ab initio cluster model
                                  calculations on ionic systems  . . . . . 680--684
               Julianto Pranata   Relative basicities of carboxylate lone
                                  pairs in aqueous solution  . . . . . . . 685--690
István Kolossváry and   
                 Wayne C. Guida   Torsional flexing: Conformational
                                  searching of cyclic molecules in biased
                                  internal coordinate space  . . . . . . . 691--698
          Kathryn E. Norris and   
          George B. Bacskay and   
                 Jill E. Gready   Theoretical study of ``protonated
                                  pyruvate'': a
                                  methylhydroxycarbene--carbon dioxide
                                  complex --- implications for the
                                  decarboxylation of pyruvic acid  . . . . 699--714
                  Carl W. David   Sprouting side chain conformations in
                                  X-PLOR simulations of peptides . . . . . 715--717
              Gustavo A. Arteca   Global measure of molecular flexibility
                                  and shape fluctuations about
                                  conformational minima  . . . . . . . . . 718--727
                Juan J. Morales   Path integral theory: an improved
                                  simulation for the forces in semiclassic
                                  systems  . . . . . . . . . . . . . . . . 728--735
          James W. Boughton and   
                    Peter Pulay   Comparison of the Boys and Pipek--Mezey
                                  localizations in the local correlation
                                  approach and automatic virtual basis
                                  selection  . . . . . . . . . . . . . . . 736--740
              Robert B. Hermann   Calculation of hydrophobic interactions
                                  from molecular dynamics, surface areas,
                                  and experimental hydrocarbon
                                  solubilities . . . . . . . . . . . . . . 741--750
               P. L. Polavarapu   Chiral force constants: Recommendations
                                  for the presentation of internal
                                  coordinate force constants . . . . . . . 751--752
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 7, July, 1993

             Kuohsiang Chen and   
             Norman L. Allinger   A molecular mechanics study of alkyl
                                  peroxides  . . . . . . . . . . . . . . . 755--768
               T. Koslowski and   
                 W. Von Niessen   Linear combination of Lanczos vectors: a
                                  storage-efficient algorithm for sparse
                                  matrix eigenvector computations  . . . . 769--774
              Matthias Kolb and   
                   Walter Thiel   Beyond the MNDO model: Methodical
                                  considerations and numerical results . . 775--789
          P. Tufféry and   
               C. Etchebest and   
                  S. Hazout and   
                      R. Lavery   A critical comparison of search
                                  algorithms applied to the optimization
                                  of protein side-chain conformations  . . 790--798
       Carlos Alemán and   
                F. J. Luque and   
                      M. Orozco   Suitability of the PM3-derived molecular
                                  electrostatic potentials . . . . . . . . 799--808
          Lawrence M. Pratt and   
                      C. C. Chu   Hydrolytic degradation of
                                  $\alpha$-substituted polyglycolic acids:
                                  a semiempirical computational study  . . 809--817
       Martin W. Feyereisen and   
            Rick A. Kendall and   
               Jeff Nichols and   
                 David Dame and   
                Joseph T. Golab   Implementation of the direct SCF and RPA
                                  methods on loosely coupled networks of
                                  workstations . . . . . . . . . . . . . . 818--830
                B. J. Hardy and   
                       A. Sarko   Conformational analysis and molecular
                                  dynamics simulation of cellobiose and
                                  larger cellooligomers  . . . . . . . . . 831--847
                B. J. Hardy and   
                       A. Sarko   Molecular dynamics simulation of
                                  cellobiose in water  . . . . . . . . . . 848--857
            Terry R. Stouch and   
             Donald E. Williams   Conformational dependence of
                                  electrostatic potential-derived charges:
                                  Studies of the fitting procedure . . . . 858--866
               Jiro Shimada and   
              Hiroki Kaneko and   
               Toshikazu Takada   Efficient calculations of Coulombic
                                  interactions in biomolecular simulations
                                  with periodic boundary conditions  . . . 867--878
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 8, August, 1993

             Modesto Orozco and   
                    F. J. Luque   Ab initio study of bond stretching:
                                  Implications in force-field
                                  parametrization for molecular mechanics
                                  and dynamics . . . . . . . . . . . . . . 881--894
                   G. I. Csonka   Analysis of the core-repulsion functions
                                  used in AM1 and PM3 semiempirical
                                  calculations: Conformational analysis of
                                  ring systems . . . . . . . . . . . . . . 895--898
         E. T. H. Leuwerink and   
                 S. Harkema and   
               W. J. Briels and   
                        D. Feil   Molecular dynamics of 18-crown-6
                                  complexes with alkali--metal cations and
                                  urea: Prediction of their conformations
                                  and comparison with data from the
                                  Cambridge Structural Database  . . . . . 899--906
                Frank Haase and   
              Reinhart Ahlrichs   Semidirect MP2 gradient evaluation on
                                  workstation computers: the MPGRAD
                                  program  . . . . . . . . . . . . . . . . 907--912
        Peter Schwerdtfeger and   
                 Josef Ischtwan   Theoretical investigations on thallium
                                  halides: Relativistic and electron
                                  correlation effects in T1 X and T1 X$_3$
                                  compounds (X F, C1, Br, and I) . . . . . 913--921
Jesús Rodríguez and   
            Francesc Manaut and   
                    Ferran Sanz   Quantitative comparison of molecular
                                  electrostatic potential distributions
                                  from several semiempirical and ab initio
                                  wave functions . . . . . . . . . . . . . 922--927
                    J. D. Petke   Cumulative and discrete similarity
                                  analysis of electrostatic potentials and
                                  fields . . . . . . . . . . . . . . . . . 928--933
                Mark Froimowitz   Conformational analysis of cocaine, the
                                  potent analog
                                  2$\beta$-carbomethoxy-3$\beta$-(4-fluorophenyl)tropane (CFT), and other dopamine reuptake blockers 934--943
         Hanoch Senderowitz and   
               Pinchas Aped and   
                  Benzion Fuchs   Modified MM2 scheme for computation of
                                  O\bondC\bondN-containing systems . . . . 944--960
             Eric Magnusson and   
              Nigel W. Moriarty   Computational convergence of electronic
                                  structure calculations of transition
                                  metal ligand complexes . . . . . . . . . 961--969
             W. A. Sokalski and   
               D. A. Keller and   
             R. L. Ornstein and   
                        R. Rein   Multipole correction of atomic monopole
                                  models of molecular charge distribution.
                                  I. Peptides  . . . . . . . . . . . . . . 970--976
       Robert C. Schweitzer and   
                  Gary W. Small   Application of parallel processing
                                  techniques to improving the efficiency
                                  of MM2 molecular mechanics calculations  977--985
            James O. Jensen and   
         Arthur H. Carrieri and   
    Constantine P. Vlahacos and   
              Daniel Zeroka and   
          Hendrik F. Hameka and   
              Clifton N. Merrow   Evaluation of one-electron integrals for
                                  arbitrary operators $V(r)$ over
                                  Cartesian Gaussians: Application to
                                  inverse-square distance and Yukawa
                                  operators  . . . . . . . . . . . . . . . 986--994
                 John F. Cannon   AMBER force-field parameters for
                                  guanosine triphosphate and its imido and
                                  methylene analogs  . . . . . . . . . . . 995--1005
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 9, September, 1993

            William R. Pitt and   
         Judith Murray-Rust and   
            Julia M. Goodfellow   AQUARIUS2: Knowledge-based modeling of
                                  solvent sites around proteins  . . . . . 1007--1018
   Vellarkad N. Viswanadhan and   
              M. Rami Reddy and   
         Russell J. Bacquet and   
                  Mark D. Erion   Assessment of methods used for
                                  predicting lipophilicity: Application to
                                  nucleosides and nucleoside bases . . . . 1019--1026
               David Feller and   
           Martin W. Feyereisen   Ab initio study of hydrogen bonding in
                                  the phenol--water system . . . . . . . . 1027--1035
                    Zhengwei Su   New method for the derivation of net
                                  atomic charges from the electrostatic
                                  potential  . . . . . . . . . . . . . . . 1036--1041
                David White and   
          B. Craig Taverner and   
             P. G. L. Leach and   
                Neil J. Coville   Quantification of substituent and ligand
                                  size by the use of solid angles  . . . . 1042--1049
                A. K. Ghose and   
               E. P. Jaeger and   
            P. J. Kowalczyk and   
             M. L. Peterson and   
             A. M. Treasurywala   Conformational searching methods for
                                  small molecules. I. Study of the sybyl
                                  search method  . . . . . . . . . . . . . 1050--1065
         Donald E. Williams and   
                Terry R. Stouch   Characterization of force fields for
                                  lipid molecules: Applications to crystal
                                  structures . . . . . . . . . . . . . . . 1066--1076
             Marvin Waldman and   
                   A. T. Hagler   New combining rules for rare gas van der
                                  Waals parameters . . . . . . . . . . . . 1077--1084
                      Jon Baker   Techniques for geometry optimization: a
                                  comparison of Cartesian and natural
                                  internal coordinates . . . . . . . . . . 1085--1100
             George P. Ford and   
                    Bingze Wang   New approach to the rapid semiempirical
                                  calculation of molecular electrostatic
                                  potentials based on the AM1 wave
                                  function: Comparison with ab initio
                                  HF/6-31g* results  . . . . . . . . . . . 1101--1111
             Robert W. Harrison   Stiffness and energy conservation in
                                  molecular dynamics: an improved
                                  integrator . . . . . . . . . . . . . . . 1112--1122
                      Anonymous   Announcement . . . . . . . . . . . . . . 1123--1123
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 10, October, 1993

            H. R. Karfunkel and   
                   B. Rohde and   
            F. J. J. Leusen and   
              R. J. Gdanitz and   
                        G. Rihs   Continuous similarity measure between
                                  nonoverlapping X-ray powder diagrams of
                                  different crystal modifications  . . . . 1125--1135
                C. Kozmutza and   
                   E. Kapuy and   
                   E. M. Evleth   Calculation of the interaction energy in
                                  a localized representation for a trimer
                                  (Ne$_3$) system  . . . . . . . . . . . . 1136--1141
               Stefan Brode and   
                  Hans Horn and   
              Michael Ehrig and   
              Diane Moldrup and   
              Julia E. Rice and   
              Reinhart Ahlrichs   Parallel direct SCF and gradient program
                                  for workstation clusters . . . . . . . . 1142--1148
           Dietmar Heidrich and   
Nicolaas J. R. Van Eikema Hommes and   
 Paul von Ragué Schleyer   Ab initio models for multiple-hydrogen
                                  exchange: Comparison of cyclic four- and
                                  six-center systems . . . . . . . . . . . 1149--1163
                Von-Wun Soo and   
               Jan-Fu Hwang and   
               Tung-Bo Chen and   
                        Chin Yu   Divide-and-conquer, pattern matching,
                                  and relaxation methods in interpretation
                                  of 2-D NMR spectra of polypeptides . . . 1164--1171
            P. Duane Walker and   
          Gustavo A. Arteca and   
                  Paul G. Mezey   Shape groups of the electronic
                                  isodensity surfaces for small molecules:
                                  Shapes of 10-electron hydrides . . . . . 1172--1183
          David A. Pearlman and   
                 Mark A. Murcko   CONCEPTS: New dynamic algorithm for de
                                  novo drug suggestion . . . . . . . . . . 1184--1193
                Adam Godzik and   
           Andrzej Kolinski and   
               Jeffrey Skolnick   Lattice representations of globular
                                  proteins: How good are they? . . . . . . 1194--1202
       J. Fernández Rico   Long-range multicenter integrals with
                                  Slater functions: Gauss transform-based
                                  methods  . . . . . . . . . . . . . . . . 1203--1211
               Guihua Zhang and   
                  Tamar Schlick   LIN: a new algorithm to simulate the
                                  dynamics of biomolecules by combining
                                  implicit-integration and normal mode
                                  techniques . . . . . . . . . . . . . . . 1212--1233
            Mariusz Klobukowski   Ab initio SCF and Mòller--Plesset studies
                                  on hexafluorides of selenium and
                                  tellurium  . . . . . . . . . . . . . . . 1234--1239
         Heather A. Carlson and   
             Toan B. Nguyen and   
             Modesto Orozco and   
           William L. Jorgensen   Accuracy of free energies of hydration
                                  for organic molecules from
                                  6-31g*-derived partial charges . . . . . 1240--1249
               Toshiyuki Katagi   MNDO-PM3 study on model cytochrome
                                  P450-mediated desulfuration of
                                  thiophosphoryl trifluoride,
                                  trimethylphosphine sulfide, and
                                  trimethyl phosphorothionate  . . . . . . 1250--1257
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 11, November, 1993

    Pnina Dauber-Osguthorpe and   
            David J. Osguthorpe   Partitioning the motion in molecular
                                  dynamics simulations into characteristic
                                  modes of motion  . . . . . . . . . . . . 1259--1271
           Frank Eisenhaber and   
                  Patrick Argos   Improved strategy in analytic surface
                                  calculation for molecular systems:
                                  Handling of singularities and
                                  computational efficiency . . . . . . . . 1272--1280
      M. L. C. E. Kouwijzer and   
            B. P. Van Eijck and   
                S. J. Kroes and   
                       J. Kroon   Comparison of two force fields by
                                  molecular dynamics simulations of
                                  glucose crystals: Effect of using Ewald
                                  sums . . . . . . . . . . . . . . . . . . 1281--1289
       Carl-Dieter Zachmann and   
        Stefan Michael Kast and   
               Alla Sariban and   
          Jürgen Brickmann   Self-Similarity of solvent-accessible
                                  surfaces of biological and synthetical
                                  macromolecules . . . . . . . . . . . . . 1290--1300
               Ernst Anders and   
                Rainer Koch and   
                Peter Freunscht   Optimization and application of lithium
                                  parameters for PM3 . . . . . . . . . . . 1301--1312
           Douglas A. Smith and   
           Douglas A. Smith and   
                 S. Vijayakumar   Critical reevaluation of proximity
                                  effects in the barton oxidation and
                                  related intramolecular reactions . . . . 1313--1319
                  M. Dagher and   
                H. Kobeissi and   
                M. Kobressi and   
                 J. D'Incan and   
                    C. Effantin   Generalized Morse analytic function for
                                  the ``true'' diatomic potential of the
                                  RKR type . . . . . . . . . . . . . . . . 1320--1325
           Marcus W. Jurema and   
          Karl N. Kirschner and   
              George C. Shields   Modeling of magic water clusters
                                  (H$_2$O)$_{20}$ and (H$_2$O)$_{21}$H$^+$
                                  with the PM3 quantum-mechanical method   1326--1332
      Ulrich H. E. Hansmann and   
                   Yuko Okamoto   Prediction of peptide conformation by
                                  multicanonical algorithm: New approach
                                  to the multiple-minima problem . . . . . 1333--1338
                  Jon Baker and   
                Doreen Bergeron   Constrained optimization in Cartesian
                                  coordinates  . . . . . . . . . . . . . . 1339--1346
         Michael W. Schmidt and   
           Kim K. Baldridge and   
             Jerry A. Boatz and   
           Steven T. Elbert and   
             Mark S. Gordon and   
              Jan H. Jensen and   
               Shiro Koseki and   
           Nikita Matsunaga and   
             Kiet A. Nguyen and   
                  Shujun Su and   
          Theresa L. Windus and   
              Michel Dupuis and   
         John A. Montgomery Jr.   General atomic and molecular electronic
                                  structure system . . . . . . . . . . . . 1347--1363
              D. B. Chesnut and   
            B. E. Rusiloski and   
                K. D. Moore and   
                    D. A. Egolf   Use of locally dense basis sets for
                                  nuclear magnetic resonance shielding
                                  calculations . . . . . . . . . . . . . . 1364--1375
                Henry N. Po and   
           Fillmore Freeman and   
               Choonsun Lee and   
                Warren J. Hehre   Ab initio molecular orbital calculations
                                  for 3,6-dihydro-1,2-dithiin and
                                  3,6-dihydro-1,2-dioxin . . . . . . . . . 1376--1384
             D. B. McGarrah and   
                   R. S. Judson   Analysis of the genetic algorithm method
                                  of molecular conformation determination  1385--1395
     Angel E. García and   
                  Lewis Stiller   Computation of the mean residence time
                                  of water in the hydration shells of
                                  biomolecules . . . . . . . . . . . . . . 1396--1406
               R. S. Judson and   
               E. P. Jaeger and   
         A. M. Treasurywala and   
                 M. L. Peterson   Conformational searching methods for
                                  small molecules. II. Genetic algorithm
                                  approach . . . . . . . . . . . . . . . . 1407--1414
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 14, Number 12, December, 1993

           Robert E. Bruccoleri   Grid positioning independence and the
                                  reduction of self-energy in the solution
                                  of the Poisson--Boltzmann equation . . . 1417--1422
                B. W. Clare and   
             P. J. Jennings and   
           J. C. L. Cornish and   
                G. Talukder and   
                 C. P. Lund and   
                   G. T. Hefter   Simulation of the electronic and
                                  vibrational structure of hydrogenated
                                  amorphous silicon using cluster models   1423--1428
        Alistair P. Rendell and   
            Martyn F. Guest and   
                Rick A. Kendall   Distributed data parallel
                                  coupled-cluster algorithm: Application
                                  to the 2-hydroxypyridine/2-pyridone
                                  tautomerism  . . . . . . . . . . . . . . 1429--1439
                S. Huzinaga and   
                 E. Miyoshi and   
                      M. Sekiya   Electric dipole polarity of diatomic
                                  molecules  . . . . . . . . . . . . . . . 1440--1445
             Mark A. Murcko and   
                 B. Govinda Rao   Conformational analysis of HIV protease
                                  inhibitors. I. Rotation of the amide
                                  group adjacent to the P'$_1$
                                  decahydroisoquinoline ring system in Ro
                                  31-8959 and related systems  . . . . . . 1446--1453
Raúal E. Valdés-Pérez   Algorithm to test the structural
                                  plausibility of a proposed elementary
                                  reaction . . . . . . . . . . . . . . . . 1454--1459
            Steven L. Dixon and   
                  Peter C. Jurs   Estimation of $pK_a$ for organic
                                  oxyacids using calculated atomic charges 1460--1467
           Jerzy Cioslowski and   
          Ernst Joachim Weniger   Bulk properties from finite cluster
                                  calculations. VIII. Benchmark
                                  calculations of the efficiency of
                                  extrapolation methods for the HF and MP2
                                  energies of polyacenes . . . . . . . . . 1468--1481
              Je Myung Park and   
              Kyoung Tai No and   
               Mu Shik Jhon and   
             Harold A. Scheraga   Determination of net atomic charges
                                  using a modified partial equalization of
                                  orbital electronegativity method. III.
                                  Application to halogenated and aromatic
                                  molecules  . . . . . . . . . . . . . . . 1482--1490
 Gy. Dömötör and   
           M. I. Bán and   
            L. L. Stachó   Experiences and practical hints on using
                                  the DDRP method, illustrated by the
                                  example of the H$_2$ + H reaction  . . . 1491--1497
             Modesto Orozco and   
       William L. Jorgensen and   
                    F. J. Luque   Comparison of 6-31G*-based MST/SCRF and
                                  FEP evaluations of the free energies of
                                  hydration for small neutral molecules    1498--1503
          Kenneth B. Wiberg and   
                 Paul R. Rablen   Comparison of atomic charges derived via
                                  different procedures . . . . . . . . . . 1504--1518
             Hafez Kobeissi and   
             Chafia H. Trad and   
                Majida Kobeissi   ``Full numerical'' diatomic matrix
                                  elements: Simplified shooting method . . 1519--1522
           Peter J. Gardner and   
           Steve R. Preston and   
           Rachel Siertsema and   
                   Derek Steele   Ab initio molecular orbital studies for
                                  compounds of magnesium . . . . . . . . . 1523--1533
                   F. Illas and   
                   L. Roset and   
               J. M. Ricart and   
                       J. Rubio   Basis-Modified hydrogen atoms as
                                  embedding atoms in ab initio
                                  chemisorption cluster model calculations
                                  on Si surfaces . . . . . . . . . . . . . 1534--1544
                    J. Frau and   
                  J. Donoso and   
            F. Muñoz and   
        F. García Blanco   Theoretical calculations of
                                  $\beta$-lactam antibiotics. V. AM1
                                  calculations of hydrolysis of
                                  cephalothin in gaseous phase and
                                  influence of the solvent . . . . . . . . 1545--1552
           Rolf Eggenberger and   
              Stefan Gerber and   
            Hanspeter Huber and   
              Debra Searles and   
                    Marc Welker   Use of molecular dynamics simulations
                                  with ab initio SCF calculations for the
                                  determination of the deuterium
                                  quadrupole coupling constant in liquid
                                  water and bond lengths in ice  . . . . . 1553--1560
        Lawrence L. Griffin and   
            David J. McAdoo and   
              Santiago Olivella   Evaluation of AM1-calculated radical
                                  cation ion-neutral complexes . . . . . . 1561--1574
            Chris L. Waller and   
              James D. McKinney   Theoretical investigation into the
                                  potential of halogenated methanes to
                                  undergo reductive metabolism . . . . . . 1575--1579
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 15, Number 1, January, 1994

             Josep Maria Bofill   Updated Hessian matrix and the
                                  restricted step method for locating
                                  transition structures  . . . . . . . . . 1--11
                C. Alhambra and   
                F. J. Luque and   
                 Modesto Orozco   Comparison of NDDO and quasi- ab initio
                                  approaches to compute semiempirical
                                  molecular electrostatic potentials . . . 12--22
                  Carl W. David   Hydrating peptides using a sprouting
                                  technique  . . . . . . . . . . . . . . . 23--27
               Jiro Shimada and   
              Hiroki Kaneko and   
               Toshikazu Takada   Performance of fast multipole methods
                                  for calculating electrostatic
                                  interactions in biomacromolecular
                                  simulations  . . . . . . . . . . . . . . 28--43
           William S. Young and   
          Charles L. Brooks III   Implementation of a data parallel,
                                  logical domain decomposition method for
                                  interparticle interactions in molecular
                                  dynamics of structured molecular fluids  44--53
            Zhenghong Zhang and   
         Pawel M. Kozlowski and   
               Ludwik Adamowicz   Newton--Raphson optimization of the
                                  explicitly correlated Gaussian functions
                                  for calculations of the ground state of
                                  the helium atom  . . . . . . . . . . . . 54--60
                 D. M. York and   
           L. J. Bartolotti and   
               T. A. Darden and   
             L. G. Pedersen and   
                 M. W. Anderson   Simulations of the solution structure of
                                  HIV-1 protease in the presence and
                                  absence of bound zinc  . . . . . . . . . 61--71
          Daniel I. Okunbor and   
                Robert D. Skeel   Canonical numerical methods for
                                  molecular dynamics simulations . . . . . 72--79
      Charles D. Schwieters and   
                Herschel Rabitz   Display of the flow of energy in
                                  molecules  . . . . . . . . . . . . . . . 80--89
               Takao Furuki and   
              Akihiro Umeda and   
             Minoru Sakurai and   
               Yoshio Inoue and   
Riichirô Chûjô and   
                 Kazuaki Harata   General parameterization of a reaction
                                  field theory combined with the boundary
                                  element method . . . . . . . . . . . . . 90--104
              David A. Pearlman   Free energy derivatives: a new method
                                  for probing the convergence problem in
                                  free energy calculations . . . . . . . . 105--123
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 2, February, 1994

            Ricard Gelabert and   
              Miquel Moreno and   
           José M. Lluch   Applicability of the WKB method in
                                  asymmetric double wells with degenerate
                                  and nondegenerate minima . . . . . . . . 125--131
           Rudolf Janoschek and   
        Walter M. F. Fabian and   
               Gert Kollenz and   
                C. Oliver Kappe   Conformation and reactivity of
                                  $\alpha$-oxo-ketenes: ab initio and
                                  semiempirical (AM1, PM3) calculations    132--143
              J. J. Soares Neto   Parallel algorithm for calculating
                                  ro-vibrational states of diatomic
                                  molecules  . . . . . . . . . . . . . . . 144--148
             Ching-Lung Lin and   
                 Robert H. Wood   Free energy of solvation of a small
                                  Lennard-Jones particle . . . . . . . . . 149--154
            Mark J. Forster and   
                 Barbara Mulloy   Rationalizing nuclear Overhauser effect
                                  data for compounds adopting
                                  multiple-solution conformations  . . . . 155--161
                J. R. Maple and   
                M.-J. Hwang and   
           T. P. Stockfisch and   
                   U. Dinur and   
                 M. Waldman and   
                 C. S. Ewig and   
                   A. T. Hagler   Derivation of class II force fields. I.
                                  Methodology and quantum force field for
                                  the alkyl functional group and alkane
                                  molecules  . . . . . . . . . . . . . . . 162--182
  Jesús Rodríguez   Semiempirical study of compounds with
                                  intramolecular O H\ldotsO hydrogen
                                  bonds. II. Further verification of a
                                  modified MNDO method . . . . . . . . . . 183--189
              Arun Malhotra and   
           Robert K.-Z. Tan and   
              Stephen C. Harvey   Utilization of shape data in molecular
                                  mechanics using a potential based on
                                  spherical harmonic surfaces  . . . . . . 190--199
                Bingze Wang and   
                 George P. Ford   Atomic charges derived from a fast and
                                  accurate method for electrostatic
                                  potentials based on modified AM1
                                  calculations . . . . . . . . . . . . . . 200--207
             Barry J. Hardy and   
              Richard W. Pastor   Conformational sampling of hydrocarbon
                                  and lipid chains in an orienting
                                  potential  . . . . . . . . . . . . . . . 208--226
                   W. Glunt and   
               T. L. Hayden and   
                      M. Raydan   Preconditioners for distance matrix
                                  algorithms . . . . . . . . . . . . . . . 227--232
            Andrew R. Leach and   
               Richard A. Lewis   A ring-bracing approach to
                                  computer-assisted ligand design  . . . . 233--240
          Lawrence M. Pratt and   
                      C. C. Chu   Computational study of the hydrolysis of
                                  degradable polysaccharide biomaterials:
                                  Substituent effects on the hydrolytic
                                  mechanism  . . . . . . . . . . . . . . . 241--248
                      Anonymous   Announcement . . . . . . . . . . . . . . 249--249
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 3, March, 1994

         Norman L. Allinger and   
                         Yi Fan   Force field calculations (MM3) on
                                  glyoxal, quinones, and related compounds 251--268
       Vincent Théry and   
             Daniel Rinaldi and   
          Jean-Louis Rivail and   
            Bernard Maigret and   
        György G. Ferenczy   Quantum mechanical computations on very
                                  large molecular systems: the local
                                  self-consistent field method . . . . . . 269--282
                Ruifeng Liu and   
             Norman L. Allinger   Molecular mechanics (MM3) calculations
                                  on alkyl radicals  . . . . . . . . . . . 283--299
    Ljubomir J. Buturovi\'c and   
            Temple F. Smith and   
                   Sandor Vajda   Finite-state and reduced-parameter
                                  representations of protein backbone
                                  conformations  . . . . . . . . . . . . . 300--312
          Anibal Sierraalta and   
                Fernando Ruette   A comparative study of effective core
                                  potential and full-electron calculations
                                  in Mo compounds. I. An analysis of
                                  topological properties of bond charge
                                  distribution . . . . . . . . . . . . . . 313--321
              Andrea Dorigo and   
Paul von Ragué Schleyer and   
                    Pavel Hobza   The structures of LiNC, NaNC, and KNC:
                                  Potential energy surface for the
                                  orbiting motion of the metal cation
                                  around the CN group  . . . . . . . . . . 322--332
              Xiannong Chen and   
          Libero Bartolotti and   
               Khalid Ishaq and   
              Alexander Tropsha   Molecular simulation of alkyl boronic
                                  acids: Molecular mechanics and solvation
                                  free energy calculations . . . . . . . . 333--345
                      Z.-L. Cai   Ab initio study of low-lying electronic
                                  states of the PF$_2$ radical . . . . . . 346--350
          Stephen E. Debolt and   
          David A. Pearlman and   
               Peter A. Kollman   Free energy perturbation calculations on
                                  parallel computers: Demonstrations of
                                  scalable linear speedup  . . . . . . . . 351--373
                      Anonymous   Announcement . . . . . . . . . . . . . . 374--374
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 4, April, 1994

          J. R. Alvarez-Collado   Normal coordinates--finite elements
                                  calculation of 3D vibrational energy
                                  levels: Henon--Heiles and Eckart
                                  potentials, H molecule . . . . . . . . . 377--384
               G. I. Csonka and   
                     P. Hencsei   Ab initio molecular orbital study of
                                  1-fluorosilatrane  . . . . . . . . . . . 385--394
            Vincenzo Barone and   
                    Carlo Adamo   Modulation of intramolecular proton
                                  transfer by electronic excitation and
                                  environment: 2-Pyridone as a case study  395--404
       F. J. Ramírez and   
        V. Hernández and   
   J. T. López Navarrete   Transferable semiempirical quadratic
                                  force fields: the case of polythiophene
                                  and shorter oligomers  . . . . . . . . . 405--423
                      S. Grimme   MRD--CI studies of vertical excitation
                                  energies of unsaturated hydrocarbon
                                  molecules  . . . . . . . . . . . . . . . 424--432
              Mahmoud Ghomi and   
           Jean-Marc Victor and   
                Charles Henriet   Monte Carlo simulations on short
                                  single-stranded oligonucleotides. I.
                                  Application to RNA trimers . . . . . . . 433--445
                   M. Bachs and   
                F. J. Luque and   
                 Modesto Orozco   Optimization of solute cavities and van
                                  der Waals parameters in ab initio
                                  MST-SCRF calculations of neutral
                                  molecules  . . . . . . . . . . . . . . . 446--454
     Berta Fernández and   
          Miguel A. Ríos   Parametrization of a force field for
                                  studying some beta-lactams . . . . . . . 455--465
                  L. Pisani and   
                    E. Clementi   Relativistic Dirac--Fock calculations
                                  for closed-shell molecules . . . . . . . 466--474
                      Anonymous   Announcements  . . . . . . . . . . . . . 475--475
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 5, May, 1994

                 X. Assfeld and   
           M. F. Ruiz-Lopez and   
                J. Gonzalez and   
                   R. Lopez and   
                J. A. Sordo and   
                    T. L. Sordo   Theoretical analysis of the role of the
                                  solvent on the reaction mechanisms:
                                  One-step versus two-step ketene--imine
                                  cycloaddition  . . . . . . . . . . . . . 479--487
              Ruben Abagyan and   
               Maxim Totrov and   
               Dmitry Kuznetsov   ICM --- a new method for protein
                                  modeling and design: applications to
                                  docking and structure prediction from
                                  the distorted native conformation  . . . 488--506
               Michel Petitjean   On the analytical calculation of van der
                                  Waals surfaces and volumes: Some
                                  numerical aspects  . . . . . . . . . . . 507--523
           Ulrich Sternberg and   
          Frank-Thomas Koch and   
           Margit Möllhoff   New approach to the semiempirical
                                  calculation of atomic charges for
                                  polypeptides and large molecular systems 524--531
        Philippe Derreumaux and   
               Guihua Zhang and   
              Tamar Schlick and   
                 Bernard Brooks   A truncated Newton minimizer adapted for
                                  CHARMM and biomolecular applications . . 532--552
         Jan FloriáN and   
                 Steve Scheiner   Variation of atomic charges during
                                  proton transfer in hydrogen bonds  . . . 553--560
           Alfred D. French and   
                Michael K. Dowd   Analysis of the ring-form tautomers of
                                  psicose with MM3 (92)  . . . . . . . . . 561--570
                      Anonymous   Announcement . . . . . . . . . . . . . . 571--571
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 6, June, 1994

               Olav Vahtras and   
          Hans Årgren and   
  Hans Jòrgen Aa. Jensen   Direct one-index transformations in
                                  multiconfiguration response calculations 573--579
               P. Battersby and   
                 J. R. Dean and   
              S. M. Hitchen and   
            W. R. Tomlinson and   
                    P. M. Myers   Interaction between carbon dioxide and
                                  naphthalene: a molecular modeling
                                  approach . . . . . . . . . . . . . . . . 580--587
           Tilman Brodmeier and   
              Ernö Pretsch   Application of genetic algorithms in
                                  molecular modeling . . . . . . . . . . . 588--595
          Ahmed M. El-Nahas and   
 Paul von Ragué Schleyer   Structures and stabilization energies of
                                  methyl anions with main group
                                  substituents from the first five periods 596--626
                 J. C. Meza and   
                 M. L. Martinez   Direct search methods for the molecular
                                  conformation problem . . . . . . . . . . 627--632
              Gustavo A. Arteca   Shape analysis of hydrogen-bonded
                                  networks in solvation clusters . . . . . 633--643
                B. W. Clare and   
                G. Talukder and   
             P. J. Jennings and   
           J. C. L. Cornish and   
                   G. T. Hefter   Effect of charge on bond strength in
                                  hydrogenated amorphous silicon . . . . . 644--652
     Herbert F. M. Da Costa and   
                 David A. Micha   Atomic orbital basis sets for molecular
                                  interactions . . . . . . . . . . . . . . 653--661
                  Carl W. David   X-PLORing extraribosomal peptide folding
                                  during synthesis . . . . . . . . . . . . 662--665
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 7, July, 1994

         Peter J. Steinbach and   
              Bernard R. Brooks   New spherical-cutoff methods for
                                  long-range forces in macromolecular
                                  simulation . . . . . . . . . . . . . . . 667--683
                 Shuzo Yoshioki   Internal dynamics of a globular protein
                                  under external force field . . . . . . . 684--703
           Peter L. Cummins and   
                 Jill E. Gready   Thermodynamic integration calculations
                                  on the relative free energies of complex
                                  ions in aqueous solution: Application to
                                  ligands of dihydrofolate reductase . . . 704--718
             Donald E. Williams   Failure of net atomic charge models to
                                  represent the van der Waals envelope
                                  electric potential of $n$-alkanes  . . . 719--732
            Steven L. Dixon and   
                  Peter C. Jurs   Fast geometry optimization using a
                                  modified extended Hückel method: Results
                                  for molecules containing H, C, N, O, and
                                  F  . . . . . . . . . . . . . . . . . . . 733--746
             Alexander V. Mitin   Iterative methods for the calculation of
                                  a few of the lowest eigenvalues and
                                  corresponding eigenvectors of the $A X =
                                  \lambda B X$ equation with real
                                  symmetric matrices of large dimension    747--751
                         H. Sun   Force field for computation of
                                  conformational energies, structures, and
                                  vibrational frequencies of aromatic
                                  polyesters . . . . . . . . . . . . . . . 752--768
                 Fanbing Li and   
                  Weili Cui and   
             Norman L. Allinger   Expanding molecular dynamics simulations
                                  to the NMR time scale. I. Studies of
                                  conformational interconversions of 1,
                                  1-difluoro-4, 4-dimethylcycloheptane
                                  using MM3-MD . . . . . . . . . . . . . . 769--781
     Jesús R. Flores and   
                     P. Redondo   High-precision atomic computations from
                                  finite element techniques: Second-order
                                  correlation energies for Be, Ca, Sr, Cd,
                                  Ba, Yb, and Hg . . . . . . . . . . . . . 782--790
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 8, August, 1994

   Wolf Dietrich Ihlenfeldt and   
               Johann Gasteiger   Hash codes for the identification and
                                  classification of molecular structure
                                  elements . . . . . . . . . . . . . . . . 793--813
              Ian J. Palmer and   
                    Janos Ladik   New implementation of a program to
                                  calculate correlated band structures of
                                  polymers: an application to the band
                                  structure of polyparaphenylene (PPP) . . 814--819
Jean-françois Gibrat and   
               Jean Garnier and   
                  Nobuhiro G\=o   Normal mode analysis of oligomeric
                                  proteins: Reduction of the memory
                                  requirement by consideration of rigid
                                  geometry and molecular symmetry  . . . . 820--837
                M. E. Clamp and   
                P. G. Baker and   
             C. J. Stirling and   
                       A. Brass   Hybrid Monte Carlo: an efficient
                                  algorithm for condensed matter
                                  simulation . . . . . . . . . . . . . . . 838--846
                F. J. Luque and   
                   M. Bachs and   
                 Modesto Orozco   An optimized AM1/MST method for the
                                  MST-SCRF representation of solvated
                                  systems  . . . . . . . . . . . . . . . . 847--857
                Taijin Zhou and   
                      Aimin Liu   Study of localized molecular orbitals
                                  using group theory methods and its
                                  approach to the many-electron
                                  correlation problem. IV. The
                                  symmetry-adaptation of many-center
                                  integrals and Hamiltonian matrix
                                  elements in MCSCF calculations . . . . . 858--865
                Guyan Liang and   
           J. Phillip Bowen and   
               James A. Bentley   Molecular mechanics (MM3)
                                  parameterization of hydroxylamine and
                                  methyl derivatives . . . . . . . . . . . 866--874
        Ann M. Schmiedekamp and   
              Igor A. Topol and   
            Stanley K. Burt and   
       Holy Razafinjanahary and   
            Henry Chermette and   
        Timothy Pfaltzgraff and   
        Christopher J. Michejda   Triazene proton affinities: a comparison
                                  between density functional,
                                  Hartree--Fock, and post-Hartree--Fock
                                  methods  . . . . . . . . . . . . . . . . 875--892
            Zhenghong Zhang and   
               Ludwik Adamowicz   Explicitly correlated Gaussian functions
                                  with $r$ factors for calculations of the
                                  ground state of the helium atom  . . . . 893--898
           Peter S. Shenkin and   
            D. Quentin McDonald   Cluster analysis of molecular
                                  conformations  . . . . . . . . . . . . . 899--916
                      Anonymous   Announcement . . . . . . . . . . . . . . 917--917
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 9, September, 1994

                   U. Dinur and   
                   A. T. Hagler   On the functional representation of bond
                                  energy functions . . . . . . . . . . . . 919--924
     Gábor I. Csonka and   
  Miklós Erdösy and   
     József Réffy   Structure of disiloxane: a semiempirical
                                  and Post-Hartree--Fock study . . . . . . 925--936
            Lud\uek Matyska and   
                Jaroslav Ko\vca   D-CICADA: a software for conformational
                                  PES elucidation on network of
                                  workstations . . . . . . . . . . . . . . 937--946
             Roberta Susnow and   
            Clarence Schutt and   
            Herschel Rabitz and   
            Shankar Subramaniam   Conformational study of dipeptides: a
                                  sensitivity analysis approach  . . . . . 947--962
             Roberta Susnow and   
            Clarence Schutt and   
                Herschel Rabitz   Principal component analysis of
                                  dipeptides . . . . . . . . . . . . . . . 963--980
              R. Santamaria and   
              A. Vázquez   Structural and electronic property
                                  changes of the nucleic acid bases upon
                                  base pair formation  . . . . . . . . . . 981--996
Niels Grònbech-Jensen and   
              Sebastian Doniach   Long-time overdamped Langevin dynamics
                                  of molecular chains  . . . . . . . . . . 997--1012
            Yasuyuki Kurita and   
           Chiyozo Takayama and   
                 Shizuya Tanaka   Decomposition analyses of the
                                  intermolecular interaction energies in
                                  two $\pi$ $\pi$ stacking complexes:
                                  Quinhydrone and N, N, N',
                                  N'-tetramethyl-P-diaminobenzene-chloranil complex  1013--1018
         Timothy M. Glennon and   
               Ya-Jun Zheng and   
          Scott M. Le Grand and   
          Brad A. Shutzberg and   
            Kenneth M. Merz Jr.   A force field for monosaccharides and
                                  ($1 \rightarrow 4$) linked
                                  polysaccharides  . . . . . . . . . . . . 1019--1040
             Gilles Klopman and   
                      Dan Fercu   Application of the multiple computer
                                  automated structure evaluation
                                  methodology to a quantitative
                                  structure--activity relationship study
                                  of acidity . . . . . . . . . . . . . . . 1041--1050
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 10, October, 1994

                 W. Biemolt and   
                A. P. J. Jansen   Potential energy surfaces for Rh CO from
                                  DFT calculations . . . . . . . . . . . . 1053--1063
                 Bernd Beck and   
             Guntram Rauhut and   
                  Timothy Clark   The natural atomic orbital point charge
                                  model for PM3: Multipole moments and
                                  molecular electrostatic potentials . . . 1064--1073
             Roberta Susnow and   
               Nancie Senko and   
                  Timothy Ocain   Conformational sensitivity analysis of
                                  FKBP-FK506/rapamycin complexes . . . . . 1074--1090
        Jean M. J. Tronchet and   
                Istvan Komaromi   Conformation energy around the
                                  N(sp$^3$)O single bond . . . . . . . . . 1091--1104
               Maxim Totrov and   
                  Ruben Abagyan   Efficient parallelization of the energy,
                                  surface, and derivative calculations for
                                  internal coordinate mechanics  . . . . . 1105--1112
              Jordi Mestres and   
              Miquel Sol\`a and   
               Miquel Duran and   
             Ramon Carbó   On the calculation of ab initio quantum
                                  molecular similarities for large
                                  systems: Fitting the electron density    1113--1120
       Alexander J. Pertsin and   
                 Jutta Hahn and   
              Hans P. Grossmann   Incorporation of bond-length constraints
                                  in Monte Carlo simulations of cyclic and
                                  linear molecules: Conformational
                                  sampling for cyclic alkanes as test
                                  systems  . . . . . . . . . . . . . . . . 1121--1126
        J. L. Pascual-ahuir and   
                   E. Silla and   
                I. Tuñon   GEPOL: an improved description of
                                  molecular surfaces. III. A new algorithm
                                  for the computation of a
                                  solvent-excluding surface  . . . . . . . 1127--1138
      Alain-Dominique Gorse and   
                 Michel Pesquer   The use of Fraga's potential with AM1
                                  atomic point charges in the evaluation
                                  of spectral shifts: Application to TICT
                                  molecules  . . . . . . . . . . . . . . . 1139--1150
               Uwe Versteeg and   
                   Wolfram Koch   The valence isomers of (CH)$_8$ and
                                  (SiH)$_8$: an ab initio MO study . . . . 1151--1162
           Brian K. Schmitz and   
               William B. Euler   A computational study of azine,
                                  azoethene, and diimine linkages in the
                                  poly/oligoazine system . . . . . . . . . 1163--1175
                  Brian T. Luke   Stable conformations of
                                  CH$_3$CH$_2$OCH$_2$CH$_2$OH: a
                                  comparison of theoretical methods  . . . 1176--1185
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 11, November, 1994

        Richard J. Wheatley and   
            John B. O. Mitchell   Gaussian multipoles in practice:
                                  Electrostatic energies for
                                  intermolecular potentials  . . . . . . . 1187--1198
                   Frank Jensen   Transition structure modeling by
                                  intersecting potential energy surfaces   1199--1216
               K. Baldridge and   
                    R. Fine and   
                      A. Hagler   The effects of solvent screening in
                                  quantum mechanical calculations in
                                  protein systems  . . . . . . . . . . . . 1217--1227
              Peter I. Nagy and   
            Joseph E. Bitar and   
               Douglas A. Smith   Comparison of the molecular mechanics +
                                  generalized Born/surface area and the ab
                                  initio + Monte Carlo simulation methods
                                  in estimating conformational equilibria
                                  in aqueous solution  . . . . . . . . . . 1228--1240
                  B. G. Rao and   
                   M. A. Murcko   Reversed stereochemical preference in
                                  binding of Ro 31-8959 to HIV-1
                                  proteinase: a free energy perturbation
                                  analysis . . . . . . . . . . . . . . . . 1241--1253
               Mangalya Kar and   
              Terry G. Lenz and   
                John D. Vaughan   Thermodynamic molecular mechanics force
                                  field: Modified QCFF program . . . . . . 1254--1265
Raúl E. Valdés-Pérez   Algorithm to infer the structures of
                                  molecular formulas within a reaction
                                  pathway  . . . . . . . . . . . . . . . . 1266--1277
               Junichi Higo and   
              Mariko Yamaki and   
            Michiru Hogyoku and   
           Takuya Takahashi and   
               Shigeru Endo and   
               Kuniaki Nagayama   Stability of two-dimensional crystalline
                                  aggregates of a protein studied by
                                  molecular dynamics . . . . . . . . . . . 1278--1290
  Fransiska S. Ganda-Kesuma and   
              Kenneth J. Miller   Linear dependency in the refinement of
                                  force constants with the Jacobian method 1291--1301
            Frank Guarnieri and   
                 W. Clark Still   A rapidly convergent simulation method:
                                  Mixed Monte Carlo/stochastic dynamics    1302--1310
                 Haiyan Liu and   
                      Yunyu Shi   Combined molecular mechanical and
                                  quantum mechanical potential study of a
                                  nucleophilic addition reaction in
                                  solution . . . . . . . . . . . . . . . . 1311--1318
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 15, Number 12, December, 1994

             N. L. Allinger and   
                  Liqun Yan and   
                 Kuohsiang Chen   Molecular mechanics calculations (MM2
                                  and MM3) on enamines and aniline
                                  derivatives  . . . . . . . . . . . . . . 1321--1330
            Andrew E. Torda and   
       Wilfred F. van Gunsteren   Algorithms for clustering molecular
                                  dynamics configurations  . . . . . . . . 1331--1340
                      R. Arnaud   Ab initio study of some CH$_3$OCXYCH$_2$
                                  radicals: the influence of anomeric
                                  effects on their structure and their
                                  stability  . . . . . . . . . . . . . . . 1341--1356
    Nathaniel O. J. Malcolm and   
          Joseph J. W. McDouall   A variational biorthogonal valence bond
                                  method . . . . . . . . . . . . . . . . . 1357--1364
    Nathaniel O. J. Malcolm and   
          Joseph J. W. McDouall   Variational biorthogonal valence bond
                                  descriptions of 1,3-dipoles  . . . . . . 1365--1371
               Junichi Higo and   
               Shigeru Endo and   
           Kuniaki Nagayama and   
              Tomoyoshi Ito and   
        Toshiyuki Fukushige and   
        Toshikazu Ebisuzaki and   
         Daiichiro Sugimoto and   
             Hiroo Miyagawa and   
          Kunihiro Kitamura and   
               Junichiro Makino   Application of a high-performance,
                                  special-purpose computer, GRAPE-2A, to
                                  molecular dynamics . . . . . . . . . . . 1372--1376
                A. J. Stone and   
                     C.-S. Tong   Anisotropy of atom--atom repulsions  . . 1377--1392
         Alexander A. Cohen and   
          Shimon E. Shatzmiller   Implementation of artificial
                                  intelligence for automatic drug design.
                                  I. Stepwise computation of the
                                  interactive drug-design sequence . . . . 1393--1402
          Kenneth D. Gibson and   
             Harold A. Scheraga   A rapid and efficient algorithm for
                                  packing polypeptide chains by energy
                                  minimization . . . . . . . . . . . . . . 1403--1413
          Kenneth D. Gibson and   
             Harold A. Scheraga   An algorithm for packing regular
                                  multistrand polypeptide structures by
                                  energy minimization  . . . . . . . . . . 1414--1428
              M. L. Verdonk and   
            R. W. Tjerkstra and   
               I. S. Ridder and   
              J. A. Kanters and   
                   J. Kroon and   
          W. J. M. van der Kemp   ToBaD: a method for the estimation of
                                  torsion barriers from crystal structure
                                  data; conformational analysis of N,
                                  $N$-dimethylaniline and derivatives  . . 1429--1436
        Lawrence R. Schmitz and   
                    Yi Ren Chen   Heats of formation of organic molecules
                                  calculated from ab initio theory and a
                                  group equivalent scheme: Alkenes . . . . 1437--1445
                     Yi Fan and   
             Norman L. Allinger   Molecular mechanics (MM3) calculations
                                  on azoxy compounds . . . . . . . . . . . 1446--1460
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 16, Number 1, January, 1995

               A. A. Varnek and   
                   G. Wipff and   
               A. S. Glebov and   
                        D. Feil   An application of the
                                  Miertus--Scrocco--Tomasi solvation model
                                  in molecular mechanics and dynamics
                                  simulations  . . . . . . . . . . . . . . 1--19
    Elena L. Coitiño and   
              Jacopo Tomasi and   
                  Roberto Cammi   On the evaluation of the solvent
                                  polarization apparent charges in the
                                  polarizable continuum model: a new
                                  formulation  . . . . . . . . . . . . . . 20--30
               Rolf Gleiter and   
         Karl-Heinz Pfeifer and   
                   Wolfram Koch   Propella[3$_4$] prismane and its
                                  congeners: a MO-theoretical study  . . . 31--36
             A. H. De Vries and   
         P. Th. Van Duijnen and   
               A. H. Juffer and   
          J. A. C. Rullmann and   
              J. P. Dijkman and   
                 H. Merenga and   
                    B. T. Thole   Implementation of reaction field methods
                                  in quantum chemistry computer codes  . . 37--55
       Cornelis J. M. Huige and   
                Cornelis Altona   Force field parameters for sulfates and
                                  sulfamates based on ab initio
                                  calculations: Extensions of AMBER and
                                  CHARMm fields  . . . . . . . . . . . . . 56--79
               Michel Petitjean   Geometric molecular similarity from
                                  volume-based distance minimization:
                                  Application to saxitoxin and
                                  tetrodotoxin . . . . . . . . . . . . . . 80--90
          Thomas R. Furlani and   
                  Harry F. King   Implementation of a parallel direct SCF
                                  algorithm on distributed memory
                                  computers  . . . . . . . . . . . . . . . 91--104
            Juan J. Morales and   
          María J. Nuevo   Path integral molecular dynamics
                                  methods: Application to neon . . . . . . 105--112
          Robert V. Stanton and   
         David S. Hartsough and   
            Kenneth M. Merz Jr.   An examination of a density
                                  functional/molecular mechanical coupled
                                  potential  . . . . . . . . . . . . . . . 113--128
                      Anonymous   Announcement . . . . . . . . . . . . . . 129--129
             Roberta Susnow and   
            Clarence Schutt and   
                Herschel Rabitz   Errata: Principal component analysis of
                                  dipeptides . . . . . . . . . . . . . . . 130--130
            Yasuyuki Kurita and   
           Chiyozo Takayama and   
                 Shizuya Tanaka   Errata: Decomposition analyses of the
                                  intermolecular interaction energies in
                                  two $\pi$--$\pi$ stacking complexes:
                                  Quinhydrone and N, N, N', N
                                  tetramethyl-P-diaminobenzene-chloranil
                                  complex  . . . . . . . . . . . . . . . . 131--131
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 2, February, 1995

     L. Fernández Pacios   Atomic radii scales and electron
                                  properties deduced from the charge
                                  density  . . . . . . . . . . . . . . . . 133--145
     Hans-Joachim Böhm and   
                   Stefan Brode   Ab initio SCF calculations on low-energy
                                  conformers of cyclohexaglycine . . . . . 146--153
                   U. Dinur and   
                   A. T. Hagler   Geometry-dependent atomic charges:
                                  Methodology and application to alkanes,
                                  aldehydes, ketones, and amides . . . . . 154--170
             Andrew Smellie and   
             Steven L. Teig and   
                   Peter Towbin   Poling: Promoting conformational
                                  variation  . . . . . . . . . . . . . . . 171--187
             Manuel Dauchez and   
        Philippe Derreumaux and   
            Philippe Lagant and   
         Gérard Vergoten   A vibrational molecular force field of
                                  model compounds with biological
                                  interest. IV. Parameters for the
                                  different glycosidic linkages of
                                  oligosaccharides . . . . . . . . . . . . 188--199
               Xiang Zhexin and   
                  Shi Yunyu and   
                       Xu Yinwu   Solving the finite-difference,
                                  nonlinear, Poisson--Boltzmann equation
                                  under a linear approach  . . . . . . . . 200--206
       Melanie J. M. Pepper and   
             Isaiah Shavitt and   
Paul von Ragué Schleyer and   
     Mikhail N. Glukhovtsev and   
           Rudolf Janoschek and   
                   Martin Quack   Is the stereomutation of methane
                                  possible?  . . . . . . . . . . . . . . . 207--225
                   Y. S. Li and   
                M. C. Wrinn and   
               J. M. Newsam and   
                    M. P. Sears   Parallel implementation of a mesh-based
                                  density functional electronic structure
                                  code . . . . . . . . . . . . . . . . . . 226--234
                 Tooru Taga and   
                Kazuhumi Masuda   Monte Carlo study of lipid membranes:
                                  Simulation of
                                  diparmitoylphosphatidylcholine bilayers
                                  in gel and liquid-crystalline phases . . 235--242
          Allison E. Howard and   
              Piotr Cieplak and   
               Peter A. Kollman   A molecular mechanical model that
                                  reproduces the relative energies for
                                  chair and twist-boat conformations of
                                  1,3-dioxanes . . . . . . . . . . . . . . 243--261
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 3, March, 1995

     Antonio L. Llamas-Saiz and   
Concepción Foces-Foces and   
           Otilia Mó and   
 Manuel Yáñez and   
               Eric Elguero and   
            José Elguero   The geometry of pyrazole: a test for ab
                                  initio calculations  . . . . . . . . . . 263--272
           Frank Eisenhaber and   
            Philip Lijnzaad and   
              Patrick Argos and   
               Chris Sander and   
                 Michael Scharf   The double cubic lattice method:
                                  Efficient approaches to numerical
                                  integration of surface area and volume
                                  and to dot surface contouring of
                                  molecular assemblies . . . . . . . . . . 273--284
         Kenny B. Lipkowitz and   
            Michael A. Peterson   Evaluation of moment statistics for
                                  molecular modeling . . . . . . . . . . . 285--295
            Jaroslav Ko\vca and   
         Serge Pérez and   
                   Anne Imberty   Conformational analysis and flexibility
                                  of carbohydrates using the CICADA
                                  approach with MM3  . . . . . . . . . . . 296--310
        Daniel L. Severance and   
          Jonathan W. Essex and   
           William L. Jorgensen   Generalized alteration of structure and
                                  parameters: a new method for free-energy
                                  perturbations in systems containing
                                  flexible degrees of freedom  . . . . . . 311--327
              Shinji Sunada and   
                    Nobuhiro Go   Small-amplitude protein conformational
                                  dynamics: Second-order analytic relation
                                  between Cartesian coordinates and
                                  dihedral angles  . . . . . . . . . . . . 328--336
           Michael J. Holst and   
                   Faisal Saied   Numerical solution of the nonlinear
                                  Poisson--Boltzmann equation: Developing
                                  more robust and efficient methods  . . . 337--364
             Mei-Qing Zhang and   
                Robert D. Skeel   Symplectic integrators and the
                                  conservation of angular momentum . . . . 365--369
                Bo Svensson and   
                Bo Jönsson   An efficient simulation technique for
                                  electrostatic free energies with
                                  applications to azurin . . . . . . . . . 370--377
               Takao Furuki and   
             Minoru Sakurai and   
                   Yoshio Inoue   An application of the reaction field
                                  theory to hydrated metal cations in the
                                  framework of the MNDO, AM1, and PM3
                                  methods  . . . . . . . . . . . . . . . . 378--384
              Ming Wah Wong and   
          Kenneth B. Wiberg and   
              Michael J. Frisch   Ab initio calculation of molar volumes:
                                  Comparison with experiment and use in
                                  solvation models . . . . . . . . . . . . 385--394
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 4, April, 1995

  Antonio M. Márquez and   
                  Michel Dupuis   Parallel computation of the MP2 energy
                                  on distributed memory computers  . . . . 395--404
              Heiko Gerwens and   
                       Karl Jug   SINDO1 study of the photoreaction of
                                  tetramethylene sulfone . . . . . . . . . 405--413
        Bjòrn K. Alsberg   Fast, fuzzy $c$-means clustering of data
                                  sets with many features  . . . . . . . . 414--421
          Daniel A. Liotard and   
         Gregory D. Hawkins and   
           Gillian C. Lynch and   
      Christopher J. Cramer and   
              Donald G. Truhlar   Improved methods for semiempirical
                                  solvation models . . . . . . . . . . . . 422--440
                H. Behnejad and   
                 A. Maghari and   
                      M. Najafi   The extended law of corresponding states
                                  and the intermolecular potentials for He
                                  He and Ne Ne . . . . . . . . . . . . . . 441--444
                  Jian Shen and   
            Florante A. Quiocho   Calculation of binding energy
                                  differences for receptor--ligand systems
                                  using the Poisson--Boltzmann method  . . 445--448
               Sung-Eun Yoo and   
                      Ok Ja Cha   Prediction of LUMO energy and rate
                                  constant by comparative molecular field
                                  analysis (CoMFA) . . . . . . . . . . . . 449--453
              Brock A. Luty and   
         Zelda R. Wasserman and   
       Pieter F. W. Stouten and   
          C. Nicholas Hodge and   
           Martin Zacharias and   
             J. Andrew McCammon   A molecular mechanics/grid method for
                                  evaluation of ligand--receptor
                                  interactions . . . . . . . . . . . . . . 454--464
    F. Matthias Bickelhaupt and   
              Miquel Sol\`a and   
 Paul von Ragué Schleyer   Theoretical investigation of the
                                  relative stabilities of XSSX and X$_2$SS
                                  isomers (X = F, Cl, H, and CH$_3$) . . . 465--477
           Jeong Hyeok Yoon and   
             Jae Kwang Shin and   
                   Mu Shik Jhon   Determination of C-terminal structure of
                                  human C Ha ras oncogenic protein . . . . 478--485
              Gordon M. Crippen   Intervals and the deduction of drug
                                  binding site models  . . . . . . . . . . 486--500
              David M. Ferguson   Parameterization and evaluation of a
                                  flexible water model . . . . . . . . . . 501--511
               Xiang Zhexin and   
                  Shi Yunyu and   
                      Xu Yingwu   Calculating the electric potential of
                                  macromolecules: a simple method for
                                  molecular surface triangulation  . . . . 512--516
            T. \vZivkovi\'c and   
                M. Randi\'c and   
                D. J. Klein and   
                  H.-Y. Zhu and   
                N. Trinajsti\'c   Analytical approach to very large
                                  benzenoid polymers . . . . . . . . . . . 517--526
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 5, May, 1995

                  H. Bekker and   
         H. J. C. Berendsen and   
            W. F. van Gunsteren   Force and virial of
                                  torsional-angle-dependent potentials . . 527--533
        Frederico F. Campos and   
                John S. Rollett   The exponents method for calculating
                                  equilibrium concentrations of complex
                                  species in solution  . . . . . . . . . . 534--544
                   R. Bursi and   
               M. Lankhorst and   
                        D. Feil   Uncoupled Hartree--Fock calculations of
                                  the polarizability and
                                  hyperpolarizabilities of nitrophenols    545--562
             Modesto Orozco and   
                   M. Bachs and   
                    F. J. Luque   Development of optimized MST/SCRF
                                  methods for semiempirical calculations:
                                  the MNDO and PM3 Hamiltonians  . . . . . 563--575
          Roland H. Hertwig and   
                   Wolfram Koch   On the accuracy of density functionals
                                  and their basis set dependence: an
                                  extensive study on the main group
                                  homonuclear diatomic molecules Li$_2$ to
                                  Br$_2$ . . . . . . . . . . . . . . . . . 576--585
               O. V. Sizova and   
               V. I. Baranovski   INDO parameters for the elements of the
                                  I and II transition rows . . . . . . . . 586--594
               Jan L. M. Dillen   An empirical force field. I. Alkanes . . 595--609
               Jan L. M. Dillen   An empirical force field. II.
                                  Crystalline alkanes  . . . . . . . . . . 610--619
             Per-Ola Norrby and   
      Kenneth Wärnmark and   
  Björn Åkermark and   
               Christina Moberg   Unusual conformational-determining
                                  interactions in oxymethylpyridines: an
                                  ab initio study and an improved method
                                  for refining molecular mechanics
                                  parameters . . . . . . . . . . . . . . . 620--627
              D. J. Willock and   
                S. L. Price and   
                  M. Leslie and   
                C. R. A. Catlow   The relaxation of molecular crystal
                                  structures using a distributed multipole
                                  electrostatic model  . . . . . . . . . . 628--647
            Frank Guarnieri and   
              Stephen R. Wilson   Conformational memories and a simulated
                                  annealing program that learns:
                                  Application to LTB$_4$ . . . . . . . . . 648--653
    Dariush Habibollahzadeh and   
            M. Edward Grice and   
           Monica C. Concha and   
             Jane S. Murray and   
                 Peter Politzer   Nonlocal density functional calculation
                                  of gas phase heats of formation  . . . . 654--658
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 6, June, 1995

      M. I. Menéndez and   
           D. Suárez and   
                J. A. Sordo and   
                    T. L. Sordo   Theoretical study of the gas-phase
                                  addition of HF and HCl to ethylene:
                                  Analysis of the catalytic action of
                                  dimeric halides  . . . . . . . . . . . . 659--666
                 H. A. Gabb and   
                  R. Lavery and   
              C. Prévost   Efficient conformational space sampling
                                  for nucleosides using internal
                                  coordinate Monte Carlo simulations and a
                                  modified furanose description  . . . . . 667--680
         Enrico O. Purisima and   
                Shahul H. Nilar   A simple yet accurate boundary element
                                  method for continuum dielectric
                                  calculations . . . . . . . . . . . . . . 681--689
             Beno\^\it Roux and   
                 Martin Karplus   Potential energy function for
                                  cation--peptide interactions: an ab
                                  initio study . . . . . . . . . . . . . . 690--704
                 Weida Tong and   
            Valerian T. D'Souza   The role of the carboxylate ion in
                                  models of acyl-chymotrypsin  . . . . . . 705--714
           William S. Young and   
          Charles L. Brooks III   Dynamic load balancing algorithms for
                                  replicated data molecular dynamics . . . 715--722
             Mounzer Dagher and   
             Mounif Kobersi and   
                 Hafez Kobeissi   The true diatomic potential as a
                                  perturbed Morse function . . . . . . . . 723--728
              Jordi Mestres and   
            Gustavo E. Scuseria   Genetic algorithms: a robust scheme for
                                  geometry optimizations and global
                                  minimum structure problems . . . . . . . 729--742
                   Tony You and   
                Donald Bashford   An analytical algorithm for the rapid
                                  determination of the solvent
                                  accessibility of points in a
                                  three-dimensional lattice around a
                                  solute molecule  . . . . . . . . . . . . 743--757
        Gustavo E. López   The electronic structure of weakly bound
                                  systems. I. Rare-gas bimolecular cations 758--767
        Gustavo E. López   The electronic structure of weakly bound
                                  systems. II. Ne X$^+$ and Ar X$^+$ (X =
                                  H$_2$O, HCl, and HF) bimolecular cations 768--776
           James P. Ritchie and   
              Ann S. Copenhaver   Comparison of potential-derived charge
                                  and atomic multipole models in
                                  calculating electrostatic potentials and
                                  energies of some nucleic acid bases and
                                  pairs  . . . . . . . . . . . . . . . . . 777--789
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 7, July, 1995

           Michael J. Dudek and   
                  Jay W. Ponder   Accurate modeling of the intramolecular
                                  electrostatic energy of proteins . . . . 791--816
           Valentin Gogonea and   
                   Eiji \=Osawa   An improved algorithm for the analytical
                                  computation of solvent-excluded volume.
                                  The treatment of singularities in
                                  solvent-accessible surface area and
                                  volume functions . . . . . . . . . . . . 817--842
                Nohad Gresh and   
          Walter J. Stevens and   
                  Morris Krauss   Mono- and poly-ligated complexes of
                                  Zn$^{2+}$: an ab initio analysis of the
                                  metal--ligand interaction energy . . . . 843--855
                    Nohad Gresh   Energetics of Zn$^{2+}$ binding to a
                                  series of biologically relevant ligands:
                                  a molecular mechanics investigation
                                  grounded on ab initio self-consistent
                                  field supermolecular computations  . . . 856--882
              Congxin Liang and   
                  Liqun Yan and   
          Jörg-R. Hill and   
               Carl S. Ewig and   
            Terry R. Stouch and   
               Arnold T. Hagler   Force field studies of cholesterol and
                                  cholesteryl acetate crystals and
                                  cholesterol--cholesterol intermolecular
                                  interactions . . . . . . . . . . . . . . 883--897
      Ranganathan Bharadwaj and   
          Andreas Windemuth and   
               S. Sridharan and   
                Barry Honig and   
               Anthony Nicholls   The fast multipole boundary element
                                  method for molecular electrostatics: an
                                  optimal approach for large systems . . . 898--913
                       J. Aerts   An improved molecular modeling method
                                  for the prediction of enantioselectivity 914--922
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 8, August, 1995

          Thomas H. Fischer and   
         Wesley P. Petersen and   
          Hans Peter Lüthi   A new optimization technique for
                                  artificial neural networks applied to
                                  prediction of force constants of large
                                  molecules  . . . . . . . . . . . . . . . 923--936
                   Uwe Koch and   
                    Ernst Egert   An improved description of the molecular
                                  charge density in force fields with
                                  atomic multipole moments . . . . . . . . 937--944
                     P. C. Chen   The molecular structures and the
                                  absorption maxima of the H-chromophores
                                  of the indigoid dyes . . . . . . . . . . 945--950
          Jonathan W. Essex and   
           William L. Jorgensen   An empirical boundary potential for
                                  water droplet simulations  . . . . . . . 951--972
                    Mark Sulkes   Conformational analysis of jet-cooled
                                  tryptophan analogs and Histamine using
                                  the MM3(94) force field: Comparison with
                                  experiment . . . . . . . . . . . . . . . 973--983
           David S. Maxwell and   
        Julian Tirado-Rives and   
           William L. Jorgensen   A comprehensive study of the rotational
                                  energy profiles of organic systems by ab
                                  initio MO theory, forming a basis for
                                  peptide torsional parameters . . . . . . 984--1010
              Je Myung Park and   
              Oh Young Kwon and   
              Kyoung Tai No and   
               Mu Shik Jhon and   
             Harold A. Scheraga   Determination of net atomic charges
                                  using a modified partial equalization of
                                  orbital electronegativity method. IV.
                                  Application to hypervalent sulfur- and
                                  phosphorus-containing molecules  . . . . 1011--1026
                 Eric Magnusson   Electrostatic bonding models: a test on
                                  group 1 and 2 metal complexes with
                                  H$_2$O, NH$_3$, H$_2$S, PH$_3$, and
                                  related ligands  . . . . . . . . . . . . 1027--1037
               S. Sridharan and   
           Anthony Nicholls and   
                   Kim A. Sharp   A rapid method for calculating
                                  derivatives of solvent accessible
                                  surface areas of molecules . . . . . . . 1038--1044
                Ikchoon Lee and   
              Chang Kon Kim and   
                     Bon-Su Lee   Ab initio molecular orbital studies of
                                  nonidentity allyl transfer reactions . . 1045--1054
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 9, September, 1995

             Bruce A. Smart and   
              Carl H. Schiesser   On the existence of SH$_3$, SeH$_3$, and
                                  TeH$_3$: Discrepancies between
                                  all-electron and pseudopotential
                                  calculations . . . . . . . . . . . . . . 1055--1066
          Lawrence M. Pratt and   
                 Ishrat M. Khan   A density functional treatment of
                                  organolithium compounds: Comparison to
                                  ab initio, semiempirical, and
                                  experimental results . . . . . . . . . . 1067--1080
          Michael K. Gilson and   
         J. Andrew McCammon and   
               Jeffry D. Madura   Molecular dynamics simulation with a
                                  continuum electrostatic model of the
                                  solvent  . . . . . . . . . . . . . . . . 1081--1095
Sòren Balling Engelsen and   
         Serge Pérez and   
          Isabelle Braccini and   
Catherine Hervé Du Penhoat   Internal motions of carbohydrates as
                                  probed by comparative molecular modeling
                                  and nuclear magnetic resonance of ethyl
                                  $\beta$-lactoside  . . . . . . . . . . . 1096--1119
            Takashi Amisaki and   
            Takaji Fujiwara and   
             Akihiro Kusumi and   
             Hiroo Miyagawa and   
              Kunihiro Kitamura   Error evaluation in the design of a
                                  special-purpose processor that
                                  calculates nonbonded forces in molecular
                                  dynamics simulations . . . . . . . . . . 1120--1130
               Eric Swanson and   
               Terry P. Lybrand   PVM-AMBER: a parallel implementation of
                                  the AMBER molecular mechanics package
                                  for workstation clusters . . . . . . . . 1131--1140
            Dan N. Bernardo and   
                 Yanbo Ding and   
    Karsten Krogh-Jespersen and   
                 Ronald M. Levy   Evaluating polarizable potentials on
                                  distributed memory parallel computers:
                                  Program development and applications . . 1141--1152
               D. R. Ripoll and   
               M. S. Pottle and   
               K. D. Gibson and   
             H. A. Scheraga and   
                        A. Liwo   Implementation of the ECEPP algorithm,
                                  the Monte Carlo minimization method, and
                                  the electrostatically driven Monte Carlo
                                  method on the Kendall square research
                                  KSR1 computer  . . . . . . . . . . . . . 1153--1163
                Yaxiong Sun and   
               Peter A. Kollman   Hydrophobic solvation of methane and
                                  nonbond parameters of the TIP3P water
                                  model  . . . . . . . . . . . . . . . . . 1164--1169
              Feliu Maseras and   
                 Keiji Morokuma   IMOMM: a new integrated ab initio +
                                  molecular mechanics geometry
                                  optimization scheme of equilibrium
                                  structures and transition states . . . . 1170--1179
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 10, October, 1995

            Marc R. Roussel and   
                     Carmay Lim   Discrete, dynamic polymer modeling: a
                                  pseudo-diatomic model of lignin  . . . . 1181--1191
                 Eric Barth and   
          Krzysztof Kuczera and   
        Benedict Leimkuhler and   
                Robert D. Skeel   Algorithms for constrained molecular
                                  dynamics . . . . . . . . . . . . . . . . 1192--1209
             Kevin P. Clark and   
                           Ajay   Flexible ligand docking without
                                  parameter adjustment across four
                                  ligand--receptor complexes . . . . . . . 1210--1226
                  D. B. Chesnut   A comparative quantum mechanical study
                                  of bond separation energies as a measure
                                  of cyclic conjugation  . . . . . . . . . 1227--1237
            P. Duane Walker and   
                  Paul G. Mezey   Toward similarity measures for
                                  macromolecular bodies: Medla test
                                  calculations for substituted benzene
                                  systems  . . . . . . . . . . . . . . . . 1238--1249
       Georgia B. McGaughey and   
          Eugene L. Stewart and   
               J. Phillip Bowen   Ab initio and molecular mechanics (MM2
                                  and MM3) calculations of nonconjugated
                                  positively charged nitrogen-containing
                                  compounds  . . . . . . . . . . . . . . . 1250--1260
        Warner L. Peticolas and   
                Thomas Rush III   Ab initio calculations of the
                                  ultraviolet resonance Raman spectra of
                                  uracil . . . . . . . . . . . . . . . . . 1261--1270
               James Turner and   
                Paul Weiner and   
               Barry Robson and   
             Ravi Venugopal and   
         Harry Schubele III and   
                    Ramen Singh   Reduced variable molecular dynamics  . . 1271--1290
             Adrian T. Wong and   
             Robert J. Harrison   Approaches to large-scale parallel
                                  self-consistent field calculations . . . 1291--1300
          Ida M. B. Nielsen and   
                Edward T. Seidl   Parallel direct implementations of
                                  second-order perturbation theories . . . 1301--1313
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 11, November, 1995

                Pavel Hobza and   
     Ji\vrí \vsponer and   
         Tomá\vs Reschel   Density functional theory and molecular
                                  clusters . . . . . . . . . . . . . . . . 1315--1325
         Josep Maria Bofill and   
        Móanica Comajuan   Analysis of the updated Hessian matrices
                                  for locating transition structures . . . 1326--1338
              Shankar Kumar and   
          John M. Rosenberg and   
             Djamal Bouzida and   
         Robert H. Swendsen and   
               Peter A. Kollman   Multidimensional free-energy
                                  calculations using the weighted
                                  histogram analysis method  . . . . . . . 1339--1350
                  Yong Duan and   
              Shankar Kumar and   
          John M. Rosenberg and   
               Peter A. Kollman   Gradient SHAKE: an improved method for
                                  constrained energy minimization in
                                  macromolecular simulations . . . . . . . 1351--1356
              Piotr Cieplak and   
           Wendy D. Cornell and   
          Christopher Bayly and   
               Peter A. Kollman   Application of the multimolecule and
                                  multiconformational RESP methodology to
                                  biopolymers: Charge derivation for DNA,
                                  RNA, and proteins  . . . . . . . . . . . 1357--1377
            Andrew R. Leach and   
                  Teri E. Klein   A molecular dynamics study of the
                                  inhibition of chicken dihydrofolate
                                  reductase by a phenyl triazine . . . . . 1378--1393
          Boris B. Stefanov and   
               Jerzy Cioslowski   An efficient approach to calculation of
                                  zero-flux atomic surfaces and generation
                                  of atomic integration data . . . . . . . 1394--1404
               R. S. Judson and   
                  Y. T. Tan and   
                    E. Mori and   
                  C. Melius and   
               E. P. Jaeger and   
         A. M. Treasurywala and   
                  A. Mathiowetz   Docking flexible molecules: a case study
                                  of three proteins  . . . . . . . . . . . 1405--1419
           James J. Vincent and   
            Kenneth M. Merz Jr.   A highly portable parallel
                                  implementation of AMBER4 using the
                                  message passing interface standard . . . 1420--1427
       Razif R. Gabdoulline and   
                    Chong Zheng   Effects of the cutoff center on the mean
                                  potential and pair distribution
                                  functions in liquid water  . . . . . . . 1428--1433
             Frank Herrmann and   
            Sándor Suhai   Energy minimization of peptide analogues
                                  using genetic algorithms . . . . . . . . 1434--1444
             A. H. De Vries and   
         P. Th. Van Duijnen and   
               A. H. Juffer and   
          J. A. C. Rullmann and   
              J. P. Dijkman and   
                 H. Merenga and   
                    B. T. Thole   Implementation of reaction field methods
                                  in quantum chemistry computer codes  . . 1445--1446
                      Anonymous   Announcement . . . . . . . . . . . . . . 1447--1447
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 16, Number 12, December, 1995

                   R. Cammi and   
                      J. Tomasi   Remarks on the use of the apparent
                                  surface charges (ASC) methods in
                                  solvation problems: Iterative versus
                                  matrix-inversion procedures and the
                                  renormalization of the apparent charges  1449--1458
         Alexander A. Cohen and   
          Shimon E. Shatzmiller   Localization and quantitative evaluation
                                  of potent local binding sites on the
                                  accessible Lennard-Jones surface . . . . 1459--1467
               Xiang Zhexin and   
                Huang Fuhua and   
                  Shi Yunyu and   
                       Xu Yinwu   Incorporating the protein--dipole
                                  Langevin--dipole model into
                                  Tanford--Kirkwood theory . . . . . . . . 1468--1473
            P. Duane Walker and   
              Paul G. Mezey and   
         Gerald M. Maggiora and   
            Mark A. Johnson and   
                 James D. Petke   Application of the shape group method to
                                  conformational processes: Shape and
                                  conjugation changes in the conformers of
                                  2-phenyl pyrimidine  . . . . . . . . . . 1474--1482
            Alain St.-Amant and   
           Wendy D. Cornell and   
           Peter A. Kollman and   
              Thomas A. Halgren   Calculation of molecular geometries,
                                  relative conformational energies, dipole
                                  moments, and molecular electrostatic
                                  potential fitted charges of small
                                  organic molecules of biochemical
                                  interest by density functional theory    1483--1506
                J. C. Cesco and   
               C. C. Denner and   
                A. E. Rosso and   
                J. E. Perez and   
                F. S. Ortiz and   
            R. H. Contreras and   
              C. G. Giribet and   
      M. C. Ruiz De Azúa   Numerical evaluation of three- and
                                  four-center bielectronic integrals using
                                  exponential-type atomic orbitals . . . . 1507--1512
              Mark D. Erion and   
                  M. Rami Reddy   Calculation of relative free energy
                                  differences for the covalent hydration
                                  of organic compounds: a combined quantum
                                  mechanical and free energy perturbation
                                  study  . . . . . . . . . . . . . . . . . 1513--1521
          Bernard R. Brooks and   
      Du\vsanka Jane\vzi\vc and   
                 Martin Karplus   Harmonic analysis of large systems. I.
                                  Methodology  . . . . . . . . . . . . . . 1522--1542
       D\vsanka Jane\vzi\vc and   
              Bernard R. Brooks   Harmonic analysis of large systems. II.
                                  Comparison of different protein models   1543--1553
      Du\vsanka Jane\vzi\vc and   
         Richard M. Venable and   
              Bernard R. Brooks   Harmonic analysis of large systems. III.
                                  Comparison with molecular dynamics . . . 1554--1566
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 17, Number 1, January 15, 1996

               Mark A. Spackman   Potential derived charges using a
                                  geodesic point selection scheme  . . . . 1--18
     I. Tuñón and   
     M. T. C. Martins-Costa and   
                  C. Millot and   
    M. F. Ruiz-López and   
                   J. L. Rivail   A coupled density functional-molecular
                                  mechanics Monte Carlo simulation method:
                                  the water molecule in liquid water . . . 19--29
                Peeter Burk and   
            Ilmar A. Koppel and   
                Ivar Koppel and   
         Lev M. Yagupolskii and   
                 Robert W. Taft   Superacidity of neutral Brönsted acids in
                                  gas phase  . . . . . . . . . . . . . . . 30--41
                 O. Castell and   
        V. M. García and   
                      C. Bo and   
                    R. Caballol   Relative stability of the $^3$A$_2$,
                                  $^1$A$_2$, and $^1$A$_1$ states of
                                  phenylnitrene: a difference-dedicated
                                  configuration interaction calculation    42--48
              Chunyang Peng and   
          Philippe Y. Ayala and   
       H. Bernhard Schlegel and   
              Michael J. Frisch   Using redundant internal coordinates to
                                  optimize equilibrium geometries and
                                  transition states  . . . . . . . . . . . 49--56
             Maurizio Cossi and   
         Benedetta Mennucci and   
                  Roberto Cammi   Analytical first derivatives of
                                  molecular surfaces with respect to
                                  nuclear coordinates  . . . . . . . . . . 57--73
                 D. Delfini and   
                C. Nicolini and   
                  E. A. Carrara   Performance analysis of the
                                  double-iterated Kalman filter for
                                  molecular structure estimation . . . . . 74--86
              Dirk Bakowies and   
                   Walter Thiel   Semiempirical treatment of electrostatic
                                  potentials and partial charges in
                                  combined quantum mechanical and
                                  molecular mechanical approaches  . . . . 87--108
              Ian T. Foster and   
          Jeffrey L. Tilson and   
           Albert F. Wagner and   
             Ron L. Shepard and   
         Robert J. Harrison and   
            Rick A. Kendall and   
             Rik J. Littlefield   Toward high-performance computational
                                  chemistry: I. Scalable Fock matrix
                                  construction algorithms  . . . . . . . . 109--123
         Robert J. Harrison and   
            Martyn F. Guest and   
            Rick A. Kendall and   
         David E. Bernholdt and   
             Adrian T. Wong and   
                 Mark Stave and   
           James L. Anchell and   
            Anthony C. Hess and   
         Rik J. Littlefield and   
             George L. Fann and   
         Jaroslaw Nieplocha and   
             Greg S. Thomas and   
               David Elwood and   
          Jeffrey L. Tilson and   
             Ron L. Shepard and   
           Albert F. Wagner and   
              Ian T. Foster and   
                 Ewing Lusk and   
                   Rick Stevens   Toward high-performance computational
                                  chemistry: II. A scalable
                                  self-consistent field program  . . . . . 124--132
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 2, January 30, 1996

            Stephan Reiling and   
      Jürgen Brickmann and   
        Michael Schlenkrich and   
               Philippe A. Bopp   Theoretical investigations on
                                  1,2-ethanediol: the problem of
                                  intramolecular hydrogen bonds  . . . . . 133--147
Iñaki Tuñón and   
Manuel F. Ruiz-López and   
             Daniel Rinaldi and   
            Juan Bertrán   Computation of hydration free energies
                                  using a parameterized continuum model:
                                  Study of equilibrium geometries and
                                  reactive processes in water solution . . 148--155
            Marcelo Giordan and   
    Rogério Custodio and   
      José Roberto Trigo   Pyrrolizidine alkaloids necine bases: ab
                                  initio, semiempirical, and molecular
                                  mechanics approaches to molecular
                                  properties . . . . . . . . . . . . . . . 156--166
 Ana Luiza M. S. de Azevedo and   
     Benício B. Neto and   
          Ieda S. Scarminio and   
     Anselmo E. de Oliveira and   
                   Roy E. Bruns   A chemometric analysis of ab initio
                                  vibrational frequencies and infrared
                                  intensities of methyl fluoride . . . . . 167--177
                A. I. Panin and   
                   O. V. Sizova   Direct CI method in restricted
                                  configuration spaces . . . . . . . . . . 178--184
          Kenneth B. Wiberg and   
             Henry Castejon and   
                  Todd A. Keith   Solvent effects: 6. A comparison between
                                  gas phase and solution acidities . . . . 185--190
           Shigetaka Yoneda and   
            Masako Kitazawa and   
                Hideaki Umeyama   Molecular dynamics simulation of a
                                  rhinovirus capsid under rotational
                                  symmetry boundary conditions . . . . . . 191--203
              Alesia Sawyer and   
             Erica Sullivan and   
             Yitbarek H. Mariam   A semiempirical computational study of
                                  electron transfer reactivity of one- vs.
                                  two-ring model systems for anthracycline
                                  pharmacophores. I. A rationale for mode
                                  of action  . . . . . . . . . . . . . . . 204--225
                Takeshi Kikuchi   Inter-C$^\alpha$ atomic potentials
                                  derived from the statistics of average
                                  interresidue distances in proteins:
                                  Application to bovine pancreatic trypsin
                                  inhibitor  . . . . . . . . . . . . . . . 226--237
                Seunho Jung and   
                  Dugki Min and   
         Rawle I. Hollingsworth   A Metropolis Monte Carlo method for
                                  analyzing the energetics and dynamics of
                                  lipopolysaccharide supramolecular
                                  structure and organization . . . . . . . 238--249
      Grant S. Heffelfinger and   
               Martin E. Lewitt   A comparison between two massively
                                  parallel algorithms for Monte Carlo
                                  computer simulation: an investigation in
                                  the grand canonical ensemble . . . . . . 250--265
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 3, February, 1996

           H. J. J. Van Dam and   
           J. H. Van Lenthe and   
          G. L. G. Sleijpen and   
            H. A. Van Der Vorst   An improvement of Davidson's iteration
                                  method: Applications to MRCI and MRCEPA
                                  calculations . . . . . . . . . . . . . . 267--272
                 Dan Harris and   
                     Gilda Loew   Comparative study of free energies of
                                  solvation of phenylimidazole inhibitors
                                  of cytochrome P450 \em cam by free
                                  energy simulation, AMSOL, and Poisson
                                  Boltzmann methods  . . . . . . . . . . . 273--288
 Gy. Dömötör and   
           M. I. Bán and   
            L. L. Stachó   Theoretical and practical aspects of the
                                  convergence properties of the
                                  dynamically defined reaction path method 289--297
           Branko S. Jursic and   
              Zoran Zdravkovski   An ab initio study of heterodienophiles
                                  addition to 2,3-diaza-1,3-butadiene: an
                                  example of endo-lone-pair effect on the
                                  reaction energy barrier  . . . . . . . . 298--305
                B. W. Clare and   
             P. J. Jennings and   
           J. C. L. Cornish and   
               G. T. Hefter and   
                 D. J. Santjojo   Simulation of the infrared spectra of
                                  amorphous silicon alloys . . . . . . . . 306--312
              Youliang Wang and   
             Raymond A. Poirier   Computational developments in
                                  generalized valence bond calculations    313--325
             Steve Plimpton and   
              Bruce Hendrickson   A new parallel method for molecular
                                  dynamics simulation of macromolecular
                                  systems  . . . . . . . . . . . . . . . . 326--337
                 Yanbo Ding and   
        Karsten Krogh-Jespersen   The 1:1 glycine zwitterion-water
                                  complex: an ab initio electronic
                                  structure study  . . . . . . . . . . . . 338--349
                  Jian Shen and   
                John Wendoloski   Electrostatic binding energy calculation
                                  using the finite difference solution to
                                  the linearized Poisson--Boltzmann
                                  equation: Assessment of its accuracy . . 350--357
            Daniel E. Platt and   
             B. David Silverman   Registration, orientation, and
                                  similarity of molecular electrostatic
                                  potentials through multipole matching    358--366
     Michelle Miller Francl and   
            Christina Carey and   
        Lisa Emily Chirlian and   
                 David M. Gange   Charges fit to electrostatic potentials.
                                  II. Can atomic charges be unambiguously
                                  fit to electrostatic potentials? . . . . 367--383
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 4, March, 1996

         Norman L. Allinger and   
           Paul von R. Schleyer   Editorial  . . . . . . . . . . . . . . . 385--385
            Marek Freindorf and   
                      Jiali Gao   Optimization of the Lennard-Jones
                                  parameters for a combined ab initio
                                  quantum mechanical and molecular
                                  mechanical potential using the 3-21G
                                  basis set  . . . . . . . . . . . . . . . 386--395
                   Ulf Berg and   
                     Nina Bladh   Molecular mechanics calculations of
                                  conjugated amides and an ab initio
                                  investigation of acrylamide and its
                                  $\beta$-amino derivative: Conformational
                                  analysis and rotational barriers . . . . 396--408
               Michael Falk and   
       Peter F. Spierenburg and   
                 John A. Walter   Determination of the stereochemistry of
                                  natural products from nuclear magnetic
                                  resonance data by constrained molecular
                                  dynamics . . . . . . . . . . . . . . . . 409--417
         Kamalakar Gulukota and   
               Sandor Vajda and   
                 Charles Delisi   Peptide docking using dynamic
                                  programming  . . . . . . . . . . . . . . 418--428
          Klaus Gundertofte and   
            Tommy Liljefors and   
             Per-ola Norrby and   
              Ingrid Pettersson   A comparison of conformational energies
                                  calculated by several molecular
                                  mechanics methods  . . . . . . . . . . . 429--449
            Stephan Reiling and   
        Michael Schlenkrich and   
          Jürgen Brickmann   Force field parameters for carbohydrates 450--468
             P. Ballestrero and   
               P. Baglietto and   
                    C. Ruggiero   Molecular dynamics for proteins:
                                  Performance evaluation on massively
                                  parallel computers based on mesh
                                  networks using a space decomposition
                                  approach . . . . . . . . . . . . . . . . 469--475
               Shigeru Endo and   
               Junichi Higo and   
           Kuniaki Nagayama and   
                   Hiroshi Wako   New implementation of and the modeling
                                  by the extended simulated annealing
                                  process to structures of T4 lysozyme
                                  mutants at the 86th residue  . . . . . . 476--488
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 5--6, April, 1996

         Norman L. Allinger and   
           Paul von R. Schleyer   Editorial  . . . . . . . . . . . . . . . 489--489
              Thomas A. Halgren   Merck molecular force field. I. Basis,
                                  form, scope, parameterization, and
                                  performance of MMFF94  . . . . . . . . . 490--519
              Thomas A. Halgren   Merck molecular force field. II. MMFF94
                                  van der Waals and electrostatic
                                  parameters for intermolecular
                                  interactions . . . . . . . . . . . . . . 520--552
              Thomas A. Halgren   Merck molecular force field. III.
                                  Molecular geometries and vibrational
                                  frequencies for MMFF94 . . . . . . . . . 553--586
          Thomas A. Halgren and   
              Robert B. Nachbar   Merck molecular force field. IV.
                                  conformational energies and geometries
                                  for MMFF94 . . . . . . . . . . . . . . . 587--615
              Thomas A. Halgren   Merck molecular force field. V.
                                  Extension of MMFF94 using experimental
                                  data, additional computational data, and
                                  empirical rules  . . . . . . . . . . . . 616--641
         Norman L. Allinger and   
             Kuohsiang Chen and   
                  Jenn-Huei Lii   An improved force field (MM4) for
                                  saturated hydrocarbons . . . . . . . . . 642--668
               Neysa Nevins and   
             Kuohsiang Chen and   
             Norman L. Allinger   Molecular mechanics (MM4) calculations
                                  on alkenes . . . . . . . . . . . . . . . 669--694
               Neysa Nevins and   
              Jenn-Huei Lii and   
             Norman L. Allinger   Molecular mechanics (MM4) calculations
                                  on conjugated hydrocarbons . . . . . . . 695--729
               Neysa Nevins and   
             Norman L. Allinger   Molecular mechanics (MM4) vibrational
                                  frequency calculations for alkenes and
                                  conjugated hydrocarbons  . . . . . . . . 730--746
         Norman L. Allinger and   
             Kuohsiang Chen and   
     J. A. Katzenellenbogen and   
            Scott R. Wilson and   
             Gregory M. Anstead   Hyperconjugative effects on
                                  carbon--carbon bond lengths in molecular
                                  mechanics (MM4)  . . . . . . . . . . . . 747--755
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 7, May, 1996

           John R. Kneisler and   
             Norman L. Allinger   Ab initio and density functional theory
                                  study of structures and energies for
                                  dimethoxymethane as a model for the
                                  anomeric effect  . . . . . . . . . . . . 757--766
     Gábor I. Csonka and   
             Pál Hencsei   The structure of 1-chlorosilatrane: an
                                  ab initio molecular orbital and a
                                  density functional theory study  . . . . 767--780
              Ralf Stegmann and   
                Gernot Frenking   Silaacetylene: a possible target for
                                  experimental studies . . . . . . . . . . 781--789
             Hideo Nakajima and   
             Ohgi Takahashi and   
                  Osamu Kikuchi   Rapid evaluation of molecular
                                  electrostatic potential maps for amino
                                  acids, peptides, and proteins by
                                  empirical functions  . . . . . . . . . . 790--805
                F. J. Luque and   
                   M. Bachs and   
           C. Alemán and   
                 Modesto Orozco   Extension of MST/SCRF method to organic
                                  solvents: ab initio and semiempirical
                                  parametrization for neutral solutes in
                                  CCl$_4$  . . . . . . . . . . . . . . . . 806--820
      András Perczel and   
      Ödön Farkas and   
              Imre G. Csizmadia   Peptide models XVI. The identification
                                  of selected HCO--L--SER--NH$_2$
                                  conformers via a systematic grid search
                                  using ab initio potential energy
                                  surfaces . . . . . . . . . . . . . . . . 821--834
               Branko S. Jursic   Density functional Gaussian-type orbital
                                  approach in theoretical study of
                                  S$_2$F$_2$ isomerization . . . . . . . . 835--840
       Jireí Seponer and   
          Jerzy Leszczynski and   
                    Pavel Hobza   Base stacking in cytosine dimer. A
                                  comparison of correlated ab initio
                                  calculations with three empirical
                                  potential models and density functional
                                  theory calculations  . . . . . . . . . . 841--850
               Xiaoping Cao and   
                Muzhen Liao and   
                Xuejun Chen and   
                          Bo Li   Molecular symmetry and ab initio
                                  calculations. II. Symmetry-matrix and
                                  symmetry-supermatrix in the Dirac-Fock
                                  method . . . . . . . . . . . . . . . . . 851--863
            Randy J. Zauhar and   
               Alexander Varnek   A fast and Space-efficient boundary
                                  element method for computing
                                  electrostatic and hydration effects in
                                  large molecules  . . . . . . . . . . . . 864--877
                 Shuzo Yoshioki   Internal dynamics of a globular protein
                                  in water . . . . . . . . . . . . . . . . 878--887
                  Jon Baker and   
                      Fora Chan   The location of transition states: a
                                  comparison of Cartesian, $Z$-matrix, and
                                  natural internal coordinates . . . . . . 888--904
  Ramón López and   
       José A. Sordo and   
      Tomás L. Sordo and   
 Paul von Ragué Schleyer   Ab initio study of the formation of
                                  C$_3$H$_3^+$ from the reaction of
                                  CH$_3^+$ with acetylene  . . . . . . . . 905--909
            Masaki Tomimoto and   
                Nobuhiro Go and   
                   Hiroshi Wako   Conformational analysis of nucleic acid
                                  molecules with flexible furanose rings
                                  in dihedral angle space  . . . . . . . . 910--917
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 8, June, 1996

          A. A. Buchachenko and   
          A. Yu. Baisogolov and   
                 N. F. Stepanov   Decoupling approximations for quantum
                                  vibrational predissociation dynamics:
                                  the tests on the low-level golden rule
                                  approaches for some rare gas --- Cl$_2$,
                                  ICl complexes  . . . . . . . . . . . . . 919--930
           Delbert R. Black and   
            Craig G. Parker and   
         S. Scott Zimmerman and   
                  Milton L. Lee   Enantioselective binding of
                                  $\alpha$-pinene and of some
                                  cyclohexanetriol derivatives by
                                  cyclodextrin hosts: a molecular modeling
                                  study  . . . . . . . . . . . . . . . . . 931--939
                Guyan Liang and   
               Peter C. Fox and   
               J. Phillip Bowen   Parameter analysis and refinement
                                  toolkit system and its application in
                                  MM3 parameterization for phosphine and
                                  its derivatives  . . . . . . . . . . . . 940--953
                  Wendell Forst   Sum and density of states of polyatomic
                                  systems with hindered rotors . . . . . . 954--961
         Andrey A. Bliznyuk and   
                 Jill E. Gready   Numerical calculation of molecular
                                  surface area. I. Assessment of errors    962--969
         Andrey A. Bliznyuk and   
                 Jill E. Gready   Numerical calculation of molecular
                                  surface area. II. Speed of calculation   970--975
           Marcia O. Fenley and   
             Wilma K. Olson and   
                  Kiat Chua and   
        Alexander H. Boschitsch   Fast adaptive multipole method for
                                  computation of electrostatic energy in
                                  simulations of polyelectrolyte DNA . . . 976--991
         Lawrence A. Covick and   
               Kenneth M. Sando   Portable, parallel transformation:
                                  Distributed-Memory approach  . . . . . . 992--1001
             Louis Carlacci and   
            S. Walter Englander   Loop problem in proteins: Developments
                                  on Monte Carlo simulated annealing
                                  approach . . . . . . . . . . . . . . . . 1002--1012
                  Shusen Li and   
              Ching-Hsien Huang   Molecular mechanics simulation studies
                                  of dienoic hydrocarbons: From alkenes to
                                  1-Palmitoyl-2-linoleoyl-phosphatidylcholines 1013--1024
              Boris A. Reva and   
           Michel F. Sanner and   
            Arthur J. Olson and   
          Alexei V. Finkelstein   Lattice modeling: Accuracy of energy
                                  calculations . . . . . . . . . . . . . . 1025--1032
             Rohit V. Pappu and   
       William J. Schneller and   
                David L. Weaver   Electrostatic multipole representation
                                  of a polypeptide chain: an algorithm for
                                  simulation of polypeptide properties . . 1033--1055
           Hiroshi Tatewaki and   
           Shinichi Katsuki and   
              Yoshiko Sakai and   
                 Eisaku Miyoshi   Applications of spectral-Representation
                                  model as a potential method for Cu
                                  clusters . . . . . . . . . . . . . . . . 1056--1067
             Karl-Heinz Ott and   
                    Bernd Meyer   Parametrization of GROMOS force field
                                  for oligosaccharides and assessment of
                                  efficiency of molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 1068--1084
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 9, July 15, 1996

      Evgenii B. Krissinel' and   
                     Noam Agmon   Spherical symmetric diffusion problem    1085--1098
             Per E. M. Siegbahn   Models for the description of the
                                  H$_3$O$^+$ and OH$^-$ ions in water  . . 1099--1107
              Xiang-Yuan Li and   
                An-Min Tian and   
                Fu-Cheng He and   
                    Guo-Sen Yan   Electron transfer integral between two
                                  zero-overlap states  . . . . . . . . . . 1108--1111
          Christophe Chipot and   
           Peter A. Kollman and   
              David A. Pearlman   Alternative approaches to potential of
                                  mean force calculations: Free energy
                                  perturbation versus thermodynamic
                                  integration. Case study of some
                                  representative nonpolar interactions . . 1112--1131
             Arnaud Blondel and   
                 Martin Karplus   New formulation for derivatives of
                                  torsion angles and improper torsion
                                  angles in molecular mechanics:
                                  Elimination of singularities . . . . . . 1132--1141
                 J. C. Meza and   
               R. S. Judson and   
             T. R. Faulkner and   
             A. M. Treasurywala   A comparison of a direct search method
                                  and a genetic algorithm for
                                  conformational searching . . . . . . . . 1142--1151
                 Bernard Delley   High order integration schemes on the
                                  unit sphere  . . . . . . . . . . . . . . 1152--1155
             Bo R. Svensson and   
           Clifford E. Woodward   Constant-NT$\mu$ simulations: Free
                                  energy difference method for excess
                                  adsorption . . . . . . . . . . . . . . . 1156--1162
                Takako Kudo and   
           Fujiko Hashimoto and   
                 Mark S. Gordon   Ab initio study of cyclic siloxanes
                                  (H$_2$SiO)$_n$: $n = 3$, $4$, $5$  . . . 1163--1170
         A. M. Treasurywala and   
               E. P. Jaeger and   
                 M. L. Peterson   Conformational searching methods for
                                  small molecules. III. Study of
                                  stochastic methods available in SYBYL
                                  and MACROMODEL . . . . . . . . . . . . . 1171--1182
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 10, July 30, 1996

  Paulo J. A. Ribeiro-Claro and   
        Ana Margarida Amado and   
         J. J. C. Teixeira-Dias   Structures and vibrational frequencies
                                  of vanadium (V) oligomers: an ab initio
                                  study using effective core potentials    1183--1196
    Bjòrn K. Alsberg and   
            Vidar R. Jensen and   
           Knut J. Bòrve   Use of multivariate methods in the
                                  analysis of calculated reaction pathways 1197--1216
               John R. Gunn and   
            Richard A. Friesner   Parallel implementation of a protein
                                  structure refinement algorithm . . . . . 1217--1228
                  P. Beroza and   
                  D. R. Fredkin   Calculation of amino acid $pK_a$s in a
                                  protein from a continuum electrostatic
                                  model: Method and sensitivity analysis   1229--1244
                   Guang Wu and   
                  S. Jacobs and   
           M. G. Verbruggen and   
           A. T. H. Lenstra and   
             C. van Alsenoy and   
                H. J. Geise and   
                L. van Meervelt   Phenylene vinylene oligomers studied by
                                  theoretical methods: Joint analysis of
                                  computational and X-ray results of the
                                  configurational isomers of
                                  1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene  1245--1257
                   Qishi Du and   
              Gustavo A. Arteca   Derivation of fused-sphere molecular
                                  surfaces from properties of the
                                  electrostatic potential distribution . . 1258--1268
              Shankar Kumar and   
            Philip W. Payne and   
     Maximiliano Vásquez   Method for free-energy calculations
                                  using iterative techniques . . . . . . . 1269--1275
                 T. Komatsu and   
                    T. Noro and   
                  F. Sasaki and   
                    H. Tatewaki   Quality of correlating functions
                                  generated from commonly used basis sets  1276--1286
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 11, August, 1996

            Marc F. Lensink and   
                Janez Mavri and   
         Herman J. C. Berendsen   Simultaneous integration of mixed
                                  quantum-classical systems by density
                                  matrix evolution equations using
                                  interaction representation and adaptive
                                  time step integrator . . . . . . . . . . 1287--1295
          Romano T. Kroemer and   
                Peter Hecht and   
                 Klaus R. Liedl   Different electrostatic descriptors in
                                  comparative molecular field analysis: a
                                  comparison of molecular electrostatic
                                  and Coulomb potentials . . . . . . . . . 1296--1308
           Oscar N. Ventura and   
          Martina Kieninger and   
        Elena L. Coitiño   Density functional study of
                                  isomerization of fluoro- and
                                  chloroformaldehyde radical cations . . . 1309--1317
       Serguei Patchkovskii and   
                   Walter Thiel   Analytical second derivatives of the
                                  energy in MNDO methods . . . . . . . . . 1318--1327
          N. Swamy Kandadai and   
                  M. Rami Reddy   Solution structure of papain as studied
                                  by molecular mechanics and molecular
                                  dynamics techniques  . . . . . . . . . . 1328--1338
              S. A. C. McDowell   Dipole moment derivatives and integrated
                                  intensities for the vibrational
                                  transitions of N$_2$ \ldots HF . . . . . 1339--1343
            Zhongxiang Zhou and   
               Philip Payne and   
                Max Vasquez and   
                   Nat Kuhn and   
                 Michael Levitt   Finite-difference solution of the
                                  Poisson--Boltzmann equation: Complete
                                  elimination of self-energy . . . . . . . 1344--1351
           Jerzy Cioslowski and   
          Boris B. Stefanov and   
                  Pere Constans   Efficient algorithm for quantitative
                                  assessment of similarities among atoms
                                  in molecules . . . . . . . . . . . . . . 1352--1358
                 Marc Couty and   
                Michael B. Hall   Basis sets for transition metals:
                                  Optimized outer $p$ functions  . . . . . 1359--1370
                Jorge Llano and   
                Luis A. Montero   $\pi$-Bonding contribution to restricted
                                  internal rotations in saccharides  . . . 1371--1384
        Julian Tirado-Rives and   
           William L. Jorgensen   Viability of molecular modeling with
                                  Pentium-based PCs  . . . . . . . . . . . 1385--1386
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 12, September, 1996

            Jun-Ichi Aihara and   
                   Sumio Oe and   
            Mitsuho Yoshida and   
                   Eiji \=Osawa   Further test of the isolated pentagon
                                  rule: Thermodynamic and kinetic
                                  stabilities of C$_{84}$ fullerene
                                  isomers  . . . . . . . . . . . . . . . . 1387--1394
       Georgia B. McGaughey and   
          Eugene L. Stewart and   
               J. Phillip Bowen   Ab initio and molecular mechanics (MM2
                                  and MM3) calculations of positively
                                  charged conjugated nitrogen-containing
                                  compounds  . . . . . . . . . . . . . . . 1395--1405
               Bernd Reindl and   
              Timothy Clark and   
            Paul v. R. Schleyer   A new method for empirical force field
                                  calculations on localized and
                                  delocalized carbocations . . . . . . . . 1406--1430
              D. B. Chesnut and   
                  E. F. C. Byrd   Accurate estimation of correlation
                                  energies using locally dense basis sets  1431--1443
            George L. Heard and   
                 Brian F. Yates   Hybrid supermolecule-polarizable
                                  continuum approach to solvation:
                                  Application to the mechanism of the
                                  Stevens rearrangement  . . . . . . . . . 1444--1452
                Betty Cheng and   
               Akbar Nayeem and   
             Harold A. Scheraga   From secondary structure to
                                  three-dimensional structure: Improved
                                  dihedral angle probability distribution
                                  function for use with energy searches
                                  for native structures of polypeptides
                                  and proteins . . . . . . . . . . . . . . 1453--1480
                Nohad Gresh and   
                David R. Garmer   Comparative binding energetics of
                                  Mg$^{2+}$, Ca$^{2+}$, Zn$^{2+}$, and
                                  Cd$^{2+}$ to biologically relevant
                                  ligands: Combined ab initio SCF
                                  supermolecule and molecular mechanics
                                  investigation  . . . . . . . . . . . . . 1481--1495
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 13, October, 1996

             M. Danielewski and   
                     R. Filipek   Generalized solution of interdiffusion
                                  problem: Optimal approach for
                                  multicomponent bounded systems . . . . . 1497--1507
          Martina Kieninger and   
            Sándor Suhai   Conformational and energetic properties
                                  of the ammonia dimer --- comparison of
                                  post-Hartree--Fock and density
                                  functional methods . . . . . . . . . . . 1508--1519
                  A. Varnek and   
                       G. Wipff   Theoretical calculations of extraction
                                  selectivity: Alkali cation complexes of
                                  calix[4]-bis-crown6 in pure water,
                                  chloroform, and at a water/chloroform
                                  interface  . . . . . . . . . . . . . . . 1520--1531
          Charles E. Hudson and   
            David J. McAdoo and   
                     C. S. Giam   The isomers of ionized ethane  . . . . . 1532--1540
           Wendy D. Cornell and   
                Maria P. Ha and   
                    Yax Sun and   
               Peter A. Kollman   Application of a simple diagonal force
                                  field to the simulation of cyclopentane
                                  conformational dynamics  . . . . . . . . 1541--1548
       Joseph D. Augspurger and   
             Harold A. Scheraga   An efficient, differentiable hydration
                                  potential for peptides and proteins  . . 1549--1558
                J. P. Braga and   
                 J. C. Belchior   Normalization of the Fox--Goodwin
                                  algorithm to calculate scattering
                                  matrices in an adiabatic basis at low
                                  and high collision energies  . . . . . . 1559--1563
      Teerakiat Kerdcharoen and   
             Klaus R. Liedl and   
                  Bernd M. Rode   Bidirectional molecular dynamics:
                                  Interpretation in terms of a modern
                                  formulation of classical mechanics . . . 1564--1570
                   David Feller   The role of databases in support of
                                  computational chemistry calculations . . 1571--1586
                      Anonymous   Announcement . . . . . . . . . . . . . . ii--ii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 14, November 15, 1996

             Johan Åqvist   Calculation of absolute binding free
                                  energies for charged ligands and effects
                                  of long-range electrostatic interactions 1587--1597
           Peter L. Cummins and   
                 Jill E. Gready   Solvent effects in active-site molecular
                                  dynamics simulations on the binding of
                                  8-methyl-N5-deazapterin and
                                  8-methylpterin to dihydrofolate
                                  reductase  . . . . . . . . . . . . . . . 1598--1611
              B. Craig Taverner   Improved algorithm for accurate
                                  computation of molecular solid angles    1612--1623
              Chuan-Bao Zhu and   
                     Ji-Min Yan   Investigation of interaction in C$_{60}$
                                  embedded complexes (X@C$_{60}$) (X =
                                  alkali or halogen) at a series of radial
                                  positions by Buckingham potential
                                  function . . . . . . . . . . . . . . . . 1624--1632
            Jan Antosiewicz and   
            James M. Briggs and   
           Adrian H. Elcock and   
          Michael K. Gilson and   
             J. Andrew McCammon   Computing ionization states of proteins
                                  with a detailed charge model . . . . . . 1633--1644
           Daniel A. Jelski and   
           Randall H. Haley and   
                 Joel M. Bowman   New vibrational self-consistent field
                                  program for large molecules  . . . . . . 1645--1652
                J. A. Grant and   
             M. A. Gallardo and   
                   B. T. Pickup   A fast method of molecular shape
                                  comparison: a simple application of a
                                  Gaussian description of molecular shape  1653--1666
             Hidetoshi Kono and   
                      Junta Doi   A new method for side-chain conformation
                                  prediction using a Hopfield network and
                                  reproduced rotamers  . . . . . . . . . . 1667--1683
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 15, November 30, 1996

                A. S. Lemak and   
                 N. K. Balabaev   Molecular dynamics simulation of a
                                  polymer chain in solution by collisional
                                  dynamics method  . . . . . . . . . . . . 1685--1695
        Stephen D. Williams and   
              Warren Harper and   
              Gleb Mamantov and   
        Louis J. Tortorelli and   
                 George Shankle   Ab initio MO study of selected aluminum
                                  and boron chlorides and fluorides:
                                  Comparison with $^{11}$B NMR spectra of
                                  a tetrachloroborate melt . . . . . . . . 1696--1711
            Graham Campbell and   
                Yuefan Deng and   
                James Glimm and   
                  Yuan Wang and   
                  Qiqing Yu and   
    Moisés Eisenberg and   
                Arthur Grollman   Analysis and prediction of hydrogen
                                  bonding in protein-DNA complexes using
                                  parallel processors  . . . . . . . . . . 1712--1725
              Krzysztof Kuczera   One- and multidimensional conformational
                                  free energy simulations  . . . . . . . . 1726--1749
              R. E. Bradley and   
                     S. Windwer   Loop-erased self-avoiding random walks
                                  in four and five dimensions  . . . . . . 1750--1756
            Tahmid I. Mizan and   
          Phillip E. Savage and   
                 Robert M. Ziff   Comparison of rigid and flexible simple
                                  point charge water models at
                                  supercritical conditions . . . . . . . . 1757--1770
            Keith E. Laidig and   
            Andrew Streitwieser   Origins of relative acidity: First and
                                  second period hydrides . . . . . . . . . 1771--1781
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 17, Number 16, December, 1996

               A. H. Juffer and   
                   P. Argos and   
                    J. de Vlieg   Adsorption of proteins onto charged
                                  surfaces: a Monte Carlo approach with
                                  explicit ions  . . . . . . . . . . . . . 1783--1803
       Attila Kovács and   
István Kolossváry and   
     Gábor I. Csonka and   
        István Hargittai   Theoretical study of intramolecular
                                  hydrogen bonding and molecular geometry
                                  of 2-trifluoromethylphenol . . . . . . . 1804--1819
                      G. Wu and   
                  S. Jacobs and   
           A. T. H. Lenstra and   
             C. van Alsenoy and   
                    H. J. Geise   2,5-Dimethoxy-1,4-bis[2-(2,4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffraction  1820--1835
            Irina V. Ionova and   
                Emily A. Carter   Error vector choice in direct inversion
                                  in the iterative subspace method . . . . 1836--1847
                 Guntram Rauhut   Combined ab initio and density
                                  functional study of ring chain
                                  tautomerism in benzofurazan-1-oxide  . . 1848--1856
             Nathan G. Hunt and   
                  Fred E. Cohen   Fast lookup tables for interatomic
                                  interactions . . . . . . . . . . . . . . 1857--1862
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 18, Number 1, January 15, 1997

       Christian Kölle and   
                       Karl Jug   Solvation effects in SINDO1: Application
                                  to organic molecules . . . . . . . . . . 1--8
               Elso M. Cruz and   
               Xabier Lopez and   
       Martín Sarobe and   
  Fernando P. Cossío and   
                Jesus M. Ugalde   G2 study of triplet [H$_4$, Si, P]$^+$
                                  potential energy surface: Mechanism for
                                  reaction of P$^+$ ($^3$P) with silane    9--19
                    Wim Klopper   Simple recipe for implementing
                                  computation of first-order relativistic
                                  corrections to electron correlation
                                  energies in framework of direct
                                  perturbation theory  . . . . . . . . . . 20--27
               Bernd Reindl and   
              Timothy Clark and   
           Paul von R. Schleyer   Empirical force-field and ab initio
                                  calculations on delocalized open chain
                                  cations  . . . . . . . . . . . . . . . . 28--44
           Attila Bérces   Geometry optimization of metal complexes
                                  using natural internal coordinates:
                                  Representation of skeletal degrees of
                                  freedom  . . . . . . . . . . . . . . . . 45--55
                Doyoung Lee and   
              Chang Kon Kim and   
                 Bon-Su Lee and   
                Ikchoon Lee and   
                Byung Choon Lee   A theoretical study on keto-enol
                                  tautomerization involving simple
                                  carbonyl derivatives . . . . . . . . . . 56--69
          Thomas G. Metzger and   
          David M. Ferguson and   
             William A. Glauser   A computational analysis of interaction
                                  energies in methane and neopentane dimer
                                  systems  . . . . . . . . . . . . . . . . 70--79
              Mariusz Milik and   
           Andrzej Kolinski and   
               Jeffrey Skolnick   Algorithm for rapid reconstruction of
                                  protein backbone from alpha carbon
                                  coordinates  . . . . . . . . . . . . . . 80--85
         Richard G. A. Bone and   
                 Hugo O. Villar   Exhaustive enumeration of molecular
                                  substructures  . . . . . . . . . . . . . 86--107
          Kenneth B. Wiberg and   
            Joseph W. Ochterski   Comparison of different ab initio
                                  theoretical models for calculating
                                  isodesmic reaction energies for small
                                  ring and related compounds . . . . . . . 108--114
              Robert B. Hermann   Modeling hydrophobic solvation of
                                  nonspherical systems: Comparison of use
                                  of molecular surface area with
                                  accessible surface area  . . . . . . . . 115--125
          Horst M. Sulzbach and   
               George Vacek and   
         Peter R. Schreiner and   
    John Morrison Galbraith and   
       Paul von R. Schleyer and   
          Henry F. Schaefer III   NMR chemical shielding surface of
                                  $N$-acetyl-N'-methylalaninamide: a
                                  density functional study . . . . . . . . 126--138
          Christian Bartels and   
         Peter Güntert and   
            Martin Billeter and   
             Kurt Wüthrich   GARANT-a general algorithm for resonance
                                  assignment of multidimensional nuclear
                                  magnetic resonance spectra . . . . . . . 139--149

Journal of Computational Chemistry
Volume 18, Number 2, January 30, 1997

            Alan J. McMahon and   
                   Paul M. King   Optimization of Carbó molecular
                                  similarity index using gradient methods  151--158
  Antonio M. Márquez and   
               Jaime Oviedo and   
Javier Fernández Sanz and   
                  Michel Dupuis   Parallel computation of second
                                  derivatives of RHF energy on distributed
                                  memory computers . . . . . . . . . . . . 159--168
        D. M. F. Van Aalten and   
             B. L. De Groot and   
           J. B. C. Findlay and   
         H. J. C. Berendsen and   
                      A. Amadei   A comparison of techniques for
                                  calculating protein essential dynamics   169--181
           Curt M. Breneman and   
                    Marlon Rhem   QSPR analysis of HPLC column capacity
                                  factors for a set of high-energy
                                  materials using electronic van der Waals
                                  surface property descriptors computed by
                                  transferable atom equivalent method  . . 182--197
             Ulrike Salzner and   
         Steven M. Bachrach and   
             Debbie C. Mulhearn   Ab initio investigation of the
                                  Diels--Alder reaction between 2
                                  H-phosphole and phosphaethene: a model
                                  for phosphole dimerization . . . . . . . 198--210
              Jörg-R. Hill   Use of test particle calculations for
                                  the derivation of van der Waals
                                  parameters used in force fields  . . . . 211--220
        Joseph J. Pavelites and   
                  Jiali Gao and   
               Paul A. Bash and   
     Alexander D. Mackerell Jr.   A molecular mechanics force field for
                                  NAD$^+$, NADH, and the pyrophosphate
                                  groups of nucleotides  . . . . . . . . . 221--239
           Hagai Meirovitch and   
                 Eva Meirovitch   Efficiency of Monte Carlo minimization
                                  procedures and their use in analysis of
                                  NMR data obtained from flexible peptides 240--253
           Willian R. Rocha and   
           Wagner B. De Almeida   Quantum-mechanical and molecular
                                  mechanics conformational analysis of
                                  1,5-cyclooctadiene . . . . . . . . . . . 254--259
              Isaac B. Bersuker   Limitations of density functional theory
                                  in application to degenerate states  . . 260--267
       Robert E. Bruccoleri and   
               Jiri Novotny and   
           Malcolm E. Davis and   
                   Kim A. Sharp   Finite difference Poisson--Boltzmann
                                  electrostatic calculations: Increased
                                  accuracy achieved by harmonic dielectric
                                  smoothing and charge antialiasing  . . . 268--276
                 Cheuk-San Wang   Efficient algorithm for conformational
                                  search of macrocyclic molecules  . . . . 277--289
               K. F. C. Yiu and   
                  K. Y. Tam and   
                    S. C. Tsang   Crystal indexing method using a
                                  simulated annealing algorithm with
                                  particular applications in nanocrystal
                                  research . . . . . . . . . . . . . . . . 290--299

Journal of Computational Chemistry
Volume 18, Number 3, February, 1997

             Matthias Krack and   
     Andreas M. Köster and   
                       Karl Jug   Approximate molecular electrostatic
                                  potentials from semiempirical
                                  wavefunctions  . . . . . . . . . . . . . 301--312
              M. L. Sanchez and   
              M. A. Aguilar and   
       F. J. Olivares del Valle   Study of solvent effects by means of
                                  averaged solvent electrostatic
                                  potentials obtained from molecular
                                  dynamics data  . . . . . . . . . . . . . 313--322
              Zhiqiang Wang and   
                   Ruth Pachter   Prediction of peptide conformation: the
                                  adaptive simulated annealing approach    323--329
            Gabor I. Csonka and   
Krisztina Éliás and   
              Imre G. Csizmadia   Ab initio and density functional study
                                  of the conformational space of
                                  $^1$C$_4\alpha$-L-fucose . . . . . . . . 330--342
              Laurent David and   
                Martin J. Field   Basis set approach to solution of
                                  Poisson equation for small molecules
                                  immersed in solvent  . . . . . . . . . . 343--350
              Dino R. Ferro and   
              Paolo Pumilia and   
                Massimo Ragazzi   An improved force field for
                                  conformational analysis of sulfated
                                  polysaccharides  . . . . . . . . . . . . 351--367
              Konrad Hinsen and   
                 Beno\^\it Roux   A potential function for computer
                                  simulation studies of proton transfer in
                                  acetylacetone  . . . . . . . . . . . . . 368--380
           Mario E. Fajardo and   
                 Jerry A. Boatz   Monte Carlo simulations of Na atoms in
                                  dynamically disordered Ar systems:
                                  Solid, liquid, and critical-point fluid
                                  Ar . . . . . . . . . . . . . . . . . . . 381--392
               Sergey Vyazovkin   Evaluation of activation energy of
                                  thermally stimulated solid-state
                                  reactions under arbitrary variation of
                                  temperature  . . . . . . . . . . . . . . 393--402
               K. D. Gibson and   
                 H. A. Scheraga   Energy minimization of rigid-geometry
                                  polypeptides with exactly closed
                                  disulfide loops  . . . . . . . . . . . . 403--415
    Sergei F. Vyboishchikov and   
          Anibal Sierraalta and   
                Gernot Frenking   Topological analysis of electron density
                                  distribution taken from a
                                  pseudopotential calculation  . . . . . . 416--429
             Holger Dachsel and   
               Hans Lischka and   
                Ron Shepard and   
         Jaroslaw Nieplocha and   
             Robert J. Harrison   A massively parallel multireference
                                  configuration interaction program: the
                                  parallel COLUMBUS program  . . . . . . . 430--448

Journal of Computational Chemistry
Volume 18, Number 4, March, 1997

             Volkhard Helms and   
                Rebecca C. Wade   Free energies of hydration from
                                  thermodynamic integration: Comparison of
                                  molecular mechanics force fields and
                                  evaluation of calculation accuracy . . . 449--462
                Uwe Eichler and   
   Christoph M. Kölmel and   
                  Joachim Sauer   Combining ab initio techniques with
                                  analytical potential functions for
                                  structure predictions of large systems:
                                  Method and application to crystalline
                                  silica polymorphs  . . . . . . . . . . . 463--477
             Mark R. Wilson and   
           Michael P. Allen and   
             Mark A. Warren and   
               Alain Sauron and   
                  William Smith   Replicated data and domain decomposition
                                  molecular dynamics techniques for
                                  simulation of anisotropic potentials . . 478--488
             Guntram Rauhut and   
        Andrzej A. Jarzecki and   
                    Peter Pulay   Density functional based vibrational
                                  study of conformational isomers:
                                  Molecular rearrangement of benzofuroxan  489--500
               Kian-Tat Lim and   
             Sharon Brunett and   
               Mihail Iotov and   
         Richard B. McClurg and   
          Nagarajan Vaidehi and   
         Siddharth Dasgupta and   
             Stephen Taylor and   
         William A. Goddard III   Molecular dynamics for very large
                                  systems on massively parallel computers:
                                  the MPSim program  . . . . . . . . . . . 501--521
                   L. Young and   
                I. A. Topol and   
               A. A. Rashin and   
                     S. K. Burt   Building molecular charge distributions
                                  from fragments: Application to HIV-1
                                  protease inhibitors  . . . . . . . . . . 522--532
               Bernd Reindl and   
              Timothy Clark and   
        Paul v. R. Schleyereeee   Empirical force field and ab initio
                                  calculations on allyl cations  . . . . . 533--551
                 Ajay C. Limaye   Parallel MP2-energy evaluation:
                                  Simulated shared memory approach on
                                  distributed memory parallel machines . . 552--561
      Stephen P. Greatbanks and   
             Ian H. Hillier and   
                  Paul Sherwood   Comparison of embedded cluster models to
                                  study zeolite catalysis: Proton transfer
                                  reactions in acidic chabazite  . . . . . 562--568
           Yury N. Vorobjev and   
             Harold A. Scheraga   A fast adaptive multigrid boundary
                                  element method for macromolecular
                                  electrostatic computations in a solvent  569--583
              D. B. Chesnut and   
                    K. M. Davis   Resonance revisited: a consideration of
                                  the calculation of cyclic conjugation
                                  energies . . . . . . . . . . . . . . . . 584--593
           Aaron F. Stanton and   
           Richard E. Bleil and   
                     Sabre Kais   A new approach to global minimization    594--599

Journal of Computational Chemistry
Volume 18, Number 5, April 15, 1997

         Jacek Styszy\'nski and   
               Xiaoping Cao and   
           Gulzari L. Malli and   
                 Lucas Visscher   Relativistic all-electron
                                  Dirac--Fock--Breit calculations on xenon
                                  fluorides (XeF$_n$, $n = 1$, $2$, $4$,
                                  $6$) . . . . . . . . . . . . . . . . . . 601--608
László Nyulászi and   
 Péter Várnai and   
           Wolfgang Eisfeld and   
                 Manfred Regitz   Regioselectivity in cycloaddition
                                  reaction between phosphaacetylene and
                                  diazomethane: an ab initio study . . . . 609--616
       Gianfranco Pacchioni and   
         Anna Maria Ferrari and   
  Antonio M. Márquez and   
                 Francesc Illas   Importance of Madelung potential in
                                  quantum chemical modeling of ionic
                                  surfaces . . . . . . . . . . . . . . . . 617--628
                 K. Pointet and   
                 A. Milliet and   
                   S. Hoyau and   
            M. F. Renou-Gonnord   Proton affinities of polybenzenoid
                                  aromatic hydrocarbons and those with
                                  five-membered rings  . . . . . . . . . . 629--637
           J. W. M. Nissink and   
              M. L. Verdonk and   
                   J. Kroon and   
                T. Mietzner and   
                       G. Klebe   Superposition of molecules: Electron
                                  density fitting by application of
                                  Fourier transforms . . . . . . . . . . . 638--645
                Petr Bou\vr and   
        Jana Sopková and   
Lucie Bednárová and   
               Petr Malo\un and   
          Timothy A. Keiderling   Transfer of molecular property tensors
                                  in Cartesian coordinates: a new
                                  algorithm for simulation of vibrational
                                  spectra  . . . . . . . . . . . . . . . . 646--659
                  H. Dufner and   
                 S. M. Kast and   
               J. Brickmann and   
                 M. Schlenkrich   Ewald summation versus direct summation
                                  of shifted-force potentials for the
                                  calculation of electrostatic
                                  interactions in solids: a quantitative
                                  study  . . . . . . . . . . . . . . . . . 660--676
                  Marco Nonella   Effect of charge distribution on
                                  electrostatic chromophore--protein
                                  interactions in Bacteriorhodopsin  . . . 677--693
          Béla Paizs and   
            Sándor Suhai   Extension of SCF and DFT versions of
                                  chemical Hamiltonian approach to $N$
                                  interacting subsystems and an algorithm
                                  for their efficient implementation . . . 694--701
        Clifford E. Dykstra and   
            Troy A. Van Voorhis   Quantum Monte Carlo vibrational dynamics
                                  in a property-based interaction
                                  potential scheme for weakly bound
                                  clusters . . . . . . . . . . . . . . . . 702--711
Maria Cristina Andreazza Costa and   
                  Yuji Takahata   Conformational analysis of synthetic
                                  neolignans active against leishmaniasis,
                                  using the molecular mechanics method
                                  (MM2)  . . . . . . . . . . . . . . . . . 712--721

Journal of Computational Chemistry
Volume 18, Number 6, April 30, 1997

            Amedeo Caflisch and   
             Stefan Fischer and   
                 Martin Karplus   Docking by Monte Carlo minimization with
                                  a solvation correction: Application to
                                  an FKBP-substrate complex  . . . . . . . 723--743
                 Bernd Beck and   
              Timothy Clark and   
                 Robert C. Glen   VESPA: a new, fast approach to
                                  electrostatic potential-derived atomic
                                  charges from semiempirical methods . . . 744--756
         Jos P. M. Lommerse and   
             Sarah L. Price and   
                   Robin Taylor   Hydrogen bonding of carbonyl, ether, and
                                  ester oxygen atoms with alkanol hydroxyl
                                  groups . . . . . . . . . . . . . . . . . 757--774
         Andrew C. Scheiner and   
                  Jon Baker and   
                 Jan W. Andzelm   Molecular energies and properties from
                                  density functional theory: Exploring
                                  basis set dependence of Kohn--Sham
                                  equation using several density
                                  functionals  . . . . . . . . . . . . . . 775--795
               Tap Ha Duong and   
            Krystyna Zakrzewska   Calculation and analysis of low
                                  frequency normal modes for DNA . . . . . 796--811
                   Mihaly Mezei   Optimal position of solute for
                                  simulations  . . . . . . . . . . . . . . 812--815
         Krzysztof Wolinski and   
              Robert Haacke and   
            James F. Hinton and   
                    Peter Pulay   Methods for parallel computation of SCF
                                  NMR chemical shifts by GIAO method:
                                  Efficient integral calculation,
                                  multi-Fock algorithm, and
                                  pseudodiagonalization  . . . . . . . . . 816--825
              Pere Constans and   
          Lluís Amat and   
       Ramon Carbó-Dorca   Toward a global maximization of the
                                  molecular similarity function:
                                  Superposition of two molecules . . . . . 826--846

Journal of Computational Chemistry
Volume 18, Number 7, May, 1997

                    A. Liwo and   
                S. O\ldziej and   
               M. R. Pincus and   
                R. J. Wawak and   
               S. Rackovsky and   
                 H. A. Scheraga   A united-residue force field for
                                  off-lattice protein-structure
                                  simulations. I. Functional forms and
                                  parameters of long-range side-chain
                                  interaction potentials from protein
                                  crystal data . . . . . . . . . . . . . . 849--873
                    A. Liwo and   
               M. R. Pincus and   
                R. J. Wawak and   
               S. Rackovsky and   
                S. O\ldziej and   
                 H. A. Scheraga   A united-residue force field for
                                  off-lattice protein-structure
                                  simulations. II. Parameterization of
                                  short-range interactions and
                                  determination of weights of energy terms
                                  by Z-score optimization  . . . . . . . . 874--887
        Arnaud J. A. Soirat and   
              Chung F. Wong and   
                Roman Osman and   
                Harel Weinstein   Brownian dynamics simulations of the
                                  reactions of hydrated electrons with
                                  components of DNAs and a DNA
                                  double-helix . . . . . . . . . . . . . . 888--901
          Randall J. Radmer and   
               Peter A. Kollman   Free energy calculation methods: a
                                  theoretical and empirical comparison of
                                  numerical errors and a new method
                                  qualitative estimates of free energy
                                  changes  . . . . . . . . . . . . . . . . 902--919
      Ulrich H. E. Hansmann and   
                   Yuko Okamoto   Numerical comparisons of three recently
                                  proposed algorithms in the protein
                                  folding problem  . . . . . . . . . . . . 920--933
              Jordi Mestres and   
          Douglas C. Rohrer and   
             Gerald M. Maggiora   MIMIC: a molecular-field matching
                                  program. Exploiting applicability of
                                  molecular similarity approaches  . . . . 934--954
             Dennis S. Marynick   Accurate molecular electrostatic
                                  potentials based on modified PRDDO/M
                                  wave functions. I. Electrostatic
                                  potential derived atomic charges . . . . 955--969

Journal of Computational Chemistry
Volume 18, Number 8, June, 1997

               Xiaoping Cao and   
                       Yan Wang   Molecular symmetry and ab initio
                                  calculations: IV. Symmetry-matrix and
                                  symmetry-supermatrix in calculations of
                                  two-electron repulsion integrals . . . . 971--979
              Robert Soliva and   
             Modesto Orozco and   
                F. Javier Luque   Suitability of density functional
                                  methods for calculation of electrostatic
                                  properties . . . . . . . . . . . . . . . 980--991
        Josep Maria Anglada and   
             Josep Maria Bofill   A
                                  reduced-restricted-quasi-Newton--Raphson
                                  method for locating and optimizing
                                  energy crossing points between two
                                  potential energy surfaces  . . . . . . . 992--1003
        Struan H. Robertson and   
         Michael J. Pilling and   
             Kevin E. Gates and   
                  Sean C. Smith   Application of inverse iteration to
                                  2-dimensional master equations . . . . . 1004--1010
               J. Papadakis and   
          G. S. Fanourgakis and   
             S. C. Farantos and   
              M. Founargiotakis   Comparison of line search minimization
                                  algorithms for exploring topography of
                                  multidimensional potential energy
                                  surfaces: Mg$^+$Ar$_n$ case  . . . . . . 1011--1022
              Rainer Glaser and   
         Grace Shiahuy Chen and   
 Hansjörg Grützmacher   Effects of electron correlation and spin
                                  projection on rotational barriers of
                                  trithiocarbenium ion [C(SH)$_3$]$^+$ and
                                  Radical Dication [C(SH)$_3$]$^{cdot,2+}$ 1023--1035
         Bouke P. Van Eijck and   
                      Jan Kroon   Fast clustering of equivalent structures
                                  in crystal structure prediction  . . . . 1036--1042
          Delphine Flatters and   
        Krystyna Zakrzewska and   
                 Richard Lavery   Internal coordinate modeling of DNA:
                                  Force field comparisons  . . . . . . . . 1043--1055
               Marc C. Nicklaus   Conformational energies calculated by
                                  the molecular mechanics program CHARMm   1056--1060
                      Jiali Gao   Energy components of aqueous solution:
                                  Insight from hybrid QM/MM simulations
                                  using a polarizable solvent model  . . . 1061--1071
       Joseph D. Augspurger and   
             Harold A. Scheraga   An assessment of the accuracy of the
                                  RRIGS hydration potential: Comparison to
                                  solutions of the Poisson--Boltzmann
                                  equation . . . . . . . . . . . . . . . . 1072--1078
                      Jon Baker   Constrained optimization in delocalized
                                  internal coordinates . . . . . . . . . . 1079--1095
                   W. J. Pullan   Energy minimization of mixed
                                  argon--xenon microclusters using a
                                  genetic algorithm  . . . . . . . . . . . 1096--1111

Journal of Computational Chemistry
Volume 18, Number 9, July 15, 1997

                   A. Goede and   
               R. Preissner and   
                C. Frömmel   Voronoi cell: New method for allocation
                                  of space among atoms: Elimination of
                                  avoidable errors in calculation of
                                  atomic volume and density  . . . . . . . 1113--1123
    Leticia González and   
           Otilia Mó and   
     Manuel Yáñez   High-level ab initio versus DFT
                                  calculations on (H$_2$O$_2$)$_2$ and
                                  H$_2$O$_2$--H$_2$O complexes as
                                  prototypes of multiple hydrogen bond
                                  systems  . . . . . . . . . . . . . . . . 1124--1135
                Pavel Hobza and   
    Martin Kabelá\vc and   
     Ji\vrí \vSponer and   
        Petr Mejzlík and   
Ji\vrí Vondrá\vsek   Performance of empirical potentials
                                  (AMBER, CFF95, CVFF, CHARMM, OPLS,
                                  POLTEV), semiempirical quantum chemical
                                  methods (AM1, MNDO/M, PM3), and ab
                                  initio Hartree--Fock method for
                                  interaction of DNA bases: Comparison
                                  with nonempirical beyond Hartree--Fock
                                  results  . . . . . . . . . . . . . . . . 1136--1150
             Mark A. Murcko and   
             B. Govinda Rao and   
               Roberto Gomperts   Conformational analysis of HIV-1
                                  protease inhibitors: 2. Thioproline
                                  P$_1$' residue in the potent inhibitor
                                  KNI-272  . . . . . . . . . . . . . . . . 1151--1166
               Shijun Zheng and   
              Lingpeng Meng and   
                 Xinhua Cai and   
                Zhenfeng Xu and   
                    Xiaoyuan Fu   Topological studies on IRC paths of X +
                                  H$_2$ $\rightarrow$ XH + H reactions . . 1167--1174
           Todd J. A. Ewing and   
                 Irwin D. Kuntz   Critical evaluation of search algorithms
                                  for automated molecular docking and
                                  database screening . . . . . . . . . . . 1175--1189
            Sanja Seku\vsak and   
           Aleksandar Sablji\'c   Reactivity of haloethanes with hydroxyl
                                  radicals: Effects of basis set and
                                  correlation energy on reaction
                                  energetics . . . . . . . . . . . . . . . 1190--1199
         Alexander V. Mitin and   
             Gerhard Hirsch and   
              Robert J. Buenker   Accurate atomic Gaussian basis functions
                                  for second-row atoms: Small
                                  split-valence 3-21SP and 4-22SP basis
                                  sets . . . . . . . . . . . . . . . . . . 1200--1210
                R. Griffith and   
              J. B. Bremner and   
                  S. J. Titmuss   Molecular mechanics study of
                                  transannular amine--ketone (N
                                  $\rightarrow$ C\doublebondO) interaction
                                  in medium-sized heterocycles . . . . . . 1211--1221
               Jooyoung Lee and   
         Harold A. Scheraga and   
                   S. Rackovsky   New optimization method for
                                  conformational energy calculations on
                                  polypeptides: Conformational space
                                  annealing  . . . . . . . . . . . . . . . 1222--1232
               J. A. Niesse and   
                Howard R. Mayne   Global optimization of atomic and
                                  molecular clusters using the space-fixed
                                  modified genetic algorithm method  . . . 1233--1244
                Nidhi Arora and   
                     B. Jayaram   Strength of hydrogen bonds in $\alpha$
                                  helices  . . . . . . . . . . . . . . . . 1245--1252

Journal of Computational Chemistry
Volume 18, Number 10, July 30, 1997

                 David Ayma and   
       Jean Pierre Campillo and   
        Michel Rérat and   
                  Mauro Caus\`a   Ab initio calculation of dynamic
                                  polarizability and dielectric constant
                                  of carbon and silicon cubic crystals . . 1253--1263
           Jörg Weiser and   
          Max C. Holthausen and   
                    Lutz Fitjer   HUNTER: a conformational search program
                                  for acyclic to polycyclic molecules with
                                  special emphasis on stereochemistry  . . 1264--1281
              Zoran Konkoli and   
              Dieter Cremer and   
                     Elfi Kraka   Diabatic ordering of vibrational normal
                                  modes in reaction valley studies . . . . 1282--1294
            Gianpaolo Bravi and   
            Emanuela Gancia and   
             Andrea Zaliani and   
                   Monica Pegna   SONHICA (Simple optimized
                                  non-HIerarchical Cluster Analysis): a
                                  new tool for analysis of molecular
                                  conformations  . . . . . . . . . . . . . 1295--1311
                  R. Berger and   
                  M. Klessinger   Algorithms for exact counting of energy
                                  levels of spectroscopic transitions at
                                  different temperatures . . . . . . . . . 1312--1319
         Masahiro Kinoshita and   
               Yuko Okamoto and   
                   Fumio Hirata   Calculation of hydration free energy for
                                  a solute with many atomic sites using
                                  the RISM theory: a robust and efficient
                                  algorithm  . . . . . . . . . . . . . . . 1320--1326
                   Xuefeng Zhou   Book Review: \booktitleReviews in
                                  Computational Chemistry, Volume 7  . . . 1327--1327
             Ernest R. Davidson   Book Review: \booktitleModern Electronic
                                  Structure Theory, Edited by David R.
                                  Yarkony, World Scientific Publishing Co.
                                  Pte. Ltd., 1995, Part I, 768 pp., \$152
                                  cloth\slash \$89 paperback, Part II, 784
                                  pp., \$152 cloth\slash \$89 paperback    1328--1328

Journal of Computational Chemistry
Volume 18, Number 11, August, 1997

            Laura Gagliardi and   
      Gian Luigi Bendazzoli and   
            Stefano Evangelisti   Direct-list algorithm for configuration
                                  interaction calculations . . . . . . . . 1329--1343
         Martin F. Parretti and   
          Romano T. Kroemer and   
         Jeffrey H. Rothman and   
             W. Graham Richards   Alignment of molecules by the Monte
                                  Carlo optimization of molecular
                                  similarity indices . . . . . . . . . . . 1344--1353
                Alexey K. Mazur   Quasi-Hamiltonian equations of motion
                                  for internal coordinate molecular
                                  dynamics of polymers . . . . . . . . . . 1354--1364
              Zhuo-Min Chen and   
       Tahir Ça\ugin and   
         William A. Goddard III   Fast Ewald sums for general van der
                                  Waals potentials . . . . . . . . . . . . 1365--1370
                Guyan Liang and   
              Xiannong Chen and   
              J. A. Dustman and   
             Anita H. Lewin and   
               J. Phillip Bowen   Ab initio calculations and molecular
                                  mechanics (MM3) force field development
                                  for ammonium and protonated aliphatic
                                  amines . . . . . . . . . . . . . . . . . 1371--1391
           Fillmore Freeman and   
               Choonsun Lee and   
            Warren J. Hehre and   
                    Henry N. Po   Ab initio molecular orbital calculations
                                  of 3,4-dihydro-1,2-dioxin,
                                  3,6-dihydro-1,2-dioxin, 4 H-1,3-dioxin
                                  (1,3-diox-4-ene), and
                                  2,3-dihydro-1,4-dioxin (1,4-dioxene) . . 1392--1406
     Geraldo Magela e Silva and   
          Paulo Hora Acioli and   
         Antonio Carlos Pedroza   Estimating correlation energy of
                                  diatomic molecules and atoms with neural
                                  networks . . . . . . . . . . . . . . . . 1407--1414
         Kerstin Möhle and   
       Martin Gußmann and   
         Hans-Jörg Hofmann   Structural and energetic relations
                                  between $\beta$ turns  . . . . . . . . . 1415--1430

Journal of Computational Chemistry
Volume 18, Number 12, September, 1997

            Miroslav Kohout and   
                  Andreas Savin   Influence of core--valence separation of
                                  electron localization function . . . . . 1431--1439
              Shun Zhou Wan and   
               Cun Xin Wang and   
              Zhe Xin Xiang and   
                     Yun Yu Shi   Stochastic dynamics simulation of
                                  alanine dipeptide: Including solvation
                                  interaction determined by boundary
                                  element method . . . . . . . . . . . . . 1440--1449
          Christian Bartels and   
                 Martin Karplus   Multidimensional adaptive umbrella
                                  sampling: Applications to main chain and
                                  side chain peptide conformations . . . . 1450--1462
                  Berk Hess and   
                Henk Bekker and   
     Herman J. C. Berendsen and   
      Johannes G. E. M. Fraaije   LINCS: a linear constraint solver for
                                  molecular simulations  . . . . . . . . . 1463--1472
               Frank Eckert and   
                Peter Pulay and   
            Hans-Joachim Werner   Ab initio geometry optimization for
                                  large molecules  . . . . . . . . . . . . 1473--1483
      Christian D. Berweger and   
   Wilfred F. van Gunsteren and   
     Florian Müller-Plathe   Finite element interpolation for
                                  combined classical/quantum mechanical
                                  molecular dynamics simulations . . . . . 1484--1495
           Peter L. Cummins and   
                 Jill E. Gready   Coupled semiempirical molecular orbital
                                  and molecular mechanics model (QM/MM)
                                  for organic molecules in aqueous
                                  solution . . . . . . . . . . . . . . . . 1496--1512
            Robert E. Tuzun and   
             Donald W. Noid and   
               Bobby G. Sumpter   Treatment of multibody interactions in
                                  molecular simulations of systems with
                                  general bond networks  . . . . . . . . . 1513--1522
             Soo Gyeong Cho and   
               One Kwon Rim and   
                  Gyoosoon Park   Rotational barriers of disilane,
                                  hexafluorodisilane, and
                                  hexamethyldisilane: ab initio, density
                                  functional, and molecular mechanics
                                  (MM3) studies  . . . . . . . . . . . . . 1523--1533
     Gábor I. Csonka and   
             Nam Anh Nguyen and   
István Kolossváry   Simple tests for density functional
                                  methods  . . . . . . . . . . . . . . . . 1534--1545
               Yuto Komeiji and   
            Masami Uebayasi and   
                 Ryo Takata and   
            Akihiro Shimizu and   
            Keiji Itsukashi and   
                   Makoto Taiji   Fast and accurate molecular dynamics
                                  simulation of a protein using a
                                  special-purpose computer . . . . . . . . 1546--1563

Journal of Computational Chemistry
Volume 18, Number 13, October, 1997

                F. E. Jorge and   
         E. V. R. De Castro and   
              A. B. F. Da Silva   A universal Gaussian basis set for atoms
                                  cerium through lawrencium generated with
                                  the generator coordinate Hartree--Fock
                                  method . . . . . . . . . . . . . . . . . 1565--1569
        Christian M. Cortis and   
            Richard A. Friesner   An automatic three-dimensional finite
                                  element mesh generation system for the
                                  Poisson--Boltzmann equation  . . . . . . 1570--1590
        Christian M. Cortis and   
            Richard A. Friesner   Numerical solution of the
                                  Poisson--Boltzmann equation using
                                  tetrahedral finite-element meshes  . . . 1591--1608
               D. T. Nguyen and   
             A. C. Scheiner and   
              J. W. Andzelm and   
                  S. Sirois and   
              D. R. Salahub and   
                   A. T. Hagler   A density functional study of the
                                  glycine molecule: Comparison with
                                  post-Hartree--Fock calculations and
                                  experiment . . . . . . . . . . . . . . . 1609--1631
           Richard W. Dixon and   
               Peter A. Kollman   Advancing beyond the atom-centered model
                                  in additive and nonadditive molecular
                                  mechanics  . . . . . . . . . . . . . . . 1632--1646
Emilio Martínez-Núñez and   
    Saulo A. Vázquez and   
            Ricardo A. Mosquera   Conformational analysis of model
                                  compounds of vitamin D by theoretical
                                  calculations . . . . . . . . . . . . . . 1647--1655
        Yoshifumi Fukunishi and   
                  Makoto Suzuki   Potential of mean force calculation of
                                  solute molecules in water by a modified
                                  solvent-accessible surface method  . . . 1656--1663
            Sean A. C. McDowell   Relation of the force constant of a bond
                                  to the electric field at a nucleus . . . 1664--1667
                  Adam Liwo and   
                Dariusz Dyl and   
            Danuta Jeziorek and   
        Ma\lgorzata Nowacka and   
           Tadeusz Ossowski and   
            Wies\law Wo\'znicki   MCSCF study of singlet oxygen addition
                                  to ethenol --- a model of photooxidation
                                  reactions of unsaturated and aromatic
                                  compounds bearing hydroxy groups . . . . 1668--1681
             Dennis S. Marynick   Accurate molecular electrostatic
                                  potentials based on modified PRDDO/M
                                  wave functions: II. Electrostatic
                                  potentials inside the molecular van der
                                  Waals envelope . . . . . . . . . . . . . 1682--1693

Journal of Computational Chemistry
Volume 18, Number 14, November 15, 1997

          Christoph Maerker and   
       Paul von R. Schleyer and   
             Klaus R. Liedl and   
                   T.-K. Ha and   
               Martin Quack and   
                 Martin A. Suhm   A critical analysis of electronic
                                  density functionals for structural,
                                  energetic, dynamic, and magnetic
                                  properties of hydrogen fluoride clusters 1695--1719
            Vincenzo Barone and   
         Gabriella Capecchi and   
                Yvon Brunel and   
Marie-Louise Dheu Andriés and   
                   Robert Subra   Development and validation of
                                  force-field parameters for molecular
                                  simulations of peptides and proteins
                                  containing open-shell residues . . . . . 1720--1728
               M. Eichinger and   
         H. Grubmüller and   
              Helmut Heller and   
                     Paul Tavan   FAMUSAMM: an algorithm for rapid
                                  evaluation of electrostatic interactions
                                  in molecular dynamics simulations  . . . 1729--1749
             Jason L. Smart and   
            Tami J. Marrone and   
             J. Andrew McCammon   Conformational sampling with
                                  Poisson--Boltzmann forces and a
                                  stochastic dynamics/Monte Carlo method:
                                  Application to alanine dipeptide . . . . 1750--1759
        Omar A. Sharafeddin and   
              Konrad Hinsen and   
      Tucker Carrington Jr. and   
                 Beno\^\it Roux   Mixing quantum-classical molecular
                                  dynamics methods applied to
                                  intramolecular proton transfer in
                                  acetylacetone  . . . . . . . . . . . . . 1760--1772
                 In-Suk Han and   
              Chang Kon Kim and   
             Chan Kyung Kim and   
                 Bon-Su Lee and   
                    Ikchoon Lee   Ab initio studies of three-membered ring
                                  formation through intramolecular
                                  nucleophilic substitution  . . . . . . . 1773--1784
           Thomas C. Bishop and   
            Robert D. Skeel and   
                 Klaus Schulten   Difficulties with multiple time stepping
                                  and fast multipole algorithm in
                                  molecular dynamics . . . . . . . . . . . 1785--1791
          Ruslan M. Minyaev and   
             Wolfgang Quapp and   
       Govindan Subramanian and   
       Paul von R. Schleyer and   
                      Yirong Mo   Internal conrotation and disrotation in
                                  H$_2$BCH$_2$BH$_2$ and diborylmethane
                                  1,3 H exchange . . . . . . . . . . . . . 1792--1803
            Robert E. Tuzun and   
             Donald W. Noid and   
               Bobby G. Sumpter   Efficient treatment of out-of-plane bend
                                  and improper torsion interactions in
                                  MM2, MM3, and MM4 molecular mechanics
                                  calculations . . . . . . . . . . . . . . 1804--1811
              Shingo Makino and   
                 Irwin D. Kuntz   Automated flexible ligand docking method
                                  and its application for database search  1812--1825

Journal of Computational Chemistry
Volume 18, Number 15, November 30, 1997

         Norman L. Allinger and   
                         Yi Fan   Molecular mechanics studies (MM4) of
                                  sulfides and mercaptans  . . . . . . . . 1827--1847
             Piero Procacci and   
              Tom A. Darden and   
              Emanuele Paci and   
                 Massimo Marchi   ORAC: a molecular dynamics program to
                                  simulate complex molecular systems with
                                  realistic electrostatic interactions . . 1848--1862
            Daniel T. Mainz and   
            Jasna J. Klicic and   
        Richard A. Friesner and   
         Jean-Marc Langlois and   
                 Jason K. Perry   Extension of the PS-GVB electronic
                                  structure code to transition metal
                                  complexes  . . . . . . . . . . . . . . . 1863--1874
 Aliette Cossé-Barbi and   
                    Mourad Raji   Discrete pattern recognition by fitting
                                  onto a continuous function . . . . . . . 1875--1892
                 Oren M. Becker   Representing protein and peptide
                                  structures with parallel-coordinates . . 1893--1902
                 Patrick Jemmer   Symbolic algebra in mathematical
                                  analysis of chemical-kinetic systems . . 1903--1917
            Marcelo Giordan and   
        Rogério Custodio   Basis set modeling for molecular
                                  calculations using effective core
                                  potential  . . . . . . . . . . . . . . . 1918--1929
                      H. Bekker   Unification of box shapes in molecular
                                  simulations  . . . . . . . . . . . . . . 1930--1942
                 U. Salzner and   
             J. B. Lagowski and   
               P. G. Pickup and   
                  R. A. Poirier   Design of low band gap polymers
                                  employing density functional theory ---
                                  hybrid functionals ameliorate band gap
                                  problem  . . . . . . . . . . . . . . . . 1943--1953

Journal of Computational Chemistry
Volume 18, Number 16, December, 1997

              Wolfgang Damm and   
           Antonio Frontera and   
        Julian Tirado-Rives and   
           William L. Jorgensen   OPLS all-atom force field for
                                  carbohydrates  . . . . . . . . . . . . . 1955--1970
                  A. Y. Jin and   
                F. Y. Leung and   
                   D. F. Weaver   Development of a novel genetic algorithm
                                  search method (GAP1.0) for exploring
                                  peptide conformational space . . . . . . 1971--1984
      Christoph Van Wüllen   Molecular structure and binding energies
                                  of monosubstituted hexacarbonyls of
                                  chromium, molybdenum, and tungsten:
                                  Relativistic density functional study    1985--1992
                Carlo Adamo and   
             Maurizio Cossi and   
                Vincenzo Barone   Catalytic and bulk solvent effects on
                                  proton transfer: Formamide as a case
                                  study  . . . . . . . . . . . . . . . . . 1993--2000
                 H. A. Gabb and   
          C. Prévost and   
                G. Bertucat and   
               C. H. Robert and   
                      R. Lavery   Collective-variable Monte Carlo
                                  simulation of DNA  . . . . . . . . . . . 2001--2011
                 A. Pullman and   
                G. Berthier and   
                   R. Savinelli   Theoretical study of binding of
                                  tetramethylammonium ion with aromatics   2012--2022
          Lluís Amat and   
       Ramon Carbó-Dorca   Quantum similarity measures under atomic
                                  shell approximation: First order density
                                  fitting using elementary Jacobi
                                  rotations  . . . . . . . . . . . . . . . 2023--2039
         Jaros\law Pillardy and   
                   Lucjan Piela   Smoothing techniques of global
                                  optimization: Distance scaling method in
                                  searches for most stable Lennard-Jones
                                  atomic clusters  . . . . . . . . . . . . 2040--2049
              J. Grunenberg and   
                      R. Herges   Calculation of molecular vibrations:
                                  Selective scaling factors for
                                  semiempirical force constants  . . . . . 2050--2059
                  I. Nobeli and   
                S. L. Price and   
          J. P. M. Lommerse and   
                      R. Taylor   Hydrogen bonding properties of oxygen
                                  and nitrogen acceptors in aromatic
                                  heterocycles . . . . . . . . . . . . . . 2060--2074
           Randall C. Boehm and   
              Joel D. Kress and   
          Richard L. Martin and   
                 P. Jeffrey Hay   A theoretical study of bond energies in
                                  model Si--H--Cl molecules using density
                                  functional approaches for representing
                                  Si surface chemistry . . . . . . . . . . 2075--2085
               Junichi Higo and   
          Nobuyuki Nakajima and   
              Hiroki Shirai and   
             Akinori Kidera and   
                Haruki Nakamura   Two-component multicanonical Monte Carlo
                                  method for effective conformation
                                  sampling . . . . . . . . . . . . . . . . 2086--2092
                      Anonymous   Additions and corrections: ``Force field
                                  calculations (MM3) on glyoxal, quinones,
                                  and related compounds,'' N. L. Allinger
                                  and Y. Fan, J. Comput. Chem., \bf 15:251
                                  (1994) . . . . . . . . . . . . . . . . . 2093--2093


Journal of Computational Chemistry
Volume 19, Number 1, January 15, 1998

                R. S. Payne and   
              R. J. Roberts and   
                 R. C. Rowe and   
                    R. Docherty   Generation of crystal structures of
                                  acetic acid and its halogenated analogs  1--20
        Joannis Apostolakis and   
     Andreas Plückthun and   
                Amedeo Caflisch   Docking small ligands in flexible
                                  binding sites  . . . . . . . . . . . . . 21--37
    György G. Ferenczy and   
     Gábor I. Csonka and   
Gábor Náray-Szabó and   
János G. Ángyán   Quantum mechanical/molecular mechanical
                                  self-consistent Madelung potential
                                  method for treatment of polar molecular
                                  crystals . . . . . . . . . . . . . . . . 38--50
               Ulf Norinder and   
                 Peter Svensson   Descriptors for amino acids using
                                  MolSurf parametrization  . . . . . . . . 51--59
                 Zhenqin Li and   
            Keith E. Laidig and   
                Valerie Daggett   Conformational search using a molecular
                                  dynamics--minimization procedure:
                                  Applications to clusters of Coulombic
                                  charges, Lennard-Jones particles, and
                                  waters . . . . . . . . . . . . . . . . . 60--70
             Daniel Oberlin and   
             Harold A. Scheraga   B-spline method for energy minimization
                                  in grid-based molecular mechanics
                                  calculations . . . . . . . . . . . . . . 71--85
                 Jane J. Ou and   
                   Shaw H. Chen   Molecular dynamics simulation of organic
                                  glass formers: I. ortho-terphenyl and
                                  1,3,5-tri-$\alpha$-naphthyl benzene  . . 86--93
             Alexander V. Mitin   Calculation of rovibrational energy
                                  levels of diatomic molecules by Dunham
                                  method with potential obtained from ab
                                  initio calculations  . . . . . . . . . . 94--101
        Timothy R. Forester and   
                  William Smith   SHAKE, rattle, and roll: Efficient
                                  constraint algorithms for linked rigid
                                  bodies . . . . . . . . . . . . . . . . . 102--111

Journal of Computational Chemistry
Volume 19, Number 2, January 30, 1998

          Michael Bühl and   
              Fred A. Hamprecht   Theoretical investigations of NMR
                                  chemical shifts and reactivities of
                                  oxovanadium(v) compounds . . . . . . . . 113--122
               Heinz Oberhammer   Molecular structures and conformations:
                                  Experiment and theory  . . . . . . . . . 123--128
              Martin \vCuma and   
           Clifton Thompson and   
                 Steve Scheiner   Effect of nonproximate atomic
                                  substitution on excited state
                                  intramolecular proton transfer . . . . . 129--138
                   R. C. Haddon   Organometallic chemistry of fullerenes:
                                  $\eta^2$- and $\eta^5$-($\pi$) complexes 139--143
            Brian J. Teppen and   
             Ching-Hsing Yu and   
            David M. Miller and   
            Lothar Schäfer   Molecular dynamics simulations of
                                  sorption of organic compounds at the
                                  clay mineral/aqueous solution interface  144--153
               E. Goldstein and   
                  M. Haught and   
                        Y. Tang   Evaluation of density functional theory
                                  in the bond rupture of octane  . . . . . 154--167
            James J. P. Stewart   Symmetry groups for unit cells in solids 168--180
              C. G. Giribet and   
  M. C. Ruiz de Azúa and   
         S. B. Gómez and   
                E. L. Botek and   
            R. H. Contreras and   
                  W. Adcock and   
                E. W. Della and   
               A. R. Krstic and   
                  I. J. Lochert   C$_3$\bondM$_\alpha$ bond contribution
                                  to polarizability tensor and
                                  $^3$J(C$_1$M$_\alpha$) NMR coupling
                                  constant in
                                  1-X-3-M-bicyclo[1.1.1]pentanes . . . . . 181--188
         Jerome M. Schulman and   
               Raymond L. Disch   Bowl-shaped hydrocarbons related to
                                  C$_{60}$ . . . . . . . . . . . . . . . . 189--194
            Asit K. Chandra and   
                Minh Tho Nguyen   Approach to regiochemistry using local
                                  softness in 1,3-dipolar cycloadditions   195--202
               Feng Long Gu and   
               Xiaomei Yang and   
               Au-Chin Tang and   
                Haijun Jiao and   
           Paul von R. Schleyer   Structure and stability of B$^+_{13}$
                                  clusters . . . . . . . . . . . . . . . . 203--214
                 Keiji Iwao and   
        Kazuhisa Sakakibara and   
                  Minoru Hirota   Evaluation of reactivity for nitroxide
                                  radical trapping by correlation analysis
                                  using steric substituent parameter
                                  ($\Omega_S$) . . . . . . . . . . . . . . 215--221
                John E. Baldwin   Thermal isomerizations of
                                  vinylcyclopropanes to cyclopentenes  . . 222--231
             Shigeru Nagase and   
            Kaoru Kobayashi and   
                Takeshi Akasaka   Recent advances in the structural
                                  determination of endohedral
                                  metallofullerenes  . . . . . . . . . . . 232--239
                Ruifeng Liu and   
               Xuefeng Zhou and   
                       Lei Zhai   Theoretical investigation of
                                  unimolecular decomposition channels of
                                  furan4 . . . . . . . . . . . . . . . . . 240--249
           Nathan J. Harris and   
            Tomohiko Ohwada and   
                Koop Lammertsma   Protonation enthalpies in fluorosulfonic
                                  acid using ab initio self-consistent
                                  reaction field theory  . . . . . . . . . 250--257
                J. Philip Bowen   A portrait of the chemist: the Lou
                                  Allinger story . . . . . . . . . . . . . vii--ix
           Paul von R. Schleyer   Editor's preface . . . . . . . . . . . . v--v

Journal of Computational Chemistry
Volume 19, Number 3, February, 1998

                    A. Liwo and   
        R. Ka\'zmierkiewicz and   
              C. Czaplewski and   
                   M. Groth and   
                S. O\ldziej and   
                R. J. Wawak and   
               S. Rackovsky and   
               M. R. Pincus and   
                 H. A. Scheraga   United-residue force field for
                                  off-lattice protein-structure
                                  simulations: III. Origin of backbone
                                  hydrogen-bonding cooperativity in
                                  united-residue potentials  . . . . . . . 259--276
            Haruhiko Fukaya and   
                  Taizo Ono and   
                    Takashi Abe   Theoretical study of reaction of
                                  trifluoromethyl radical with hydroxyl
                                  and hydrogen radicals  . . . . . . . . . 277--289
              Tzonka Mineva and   
                 Nino Russo and   
                 Emilia Sicilia   Solvation effects on reaction profiles
                                  by the polarizable continuum model
                                  coupled with the Gaussian density
                                  functional method  . . . . . . . . . . . 290--299
             Patrick Jemmer and   
               Peter J. Knowles   Symbolic algebra in functional
                                  derivative potential calculations  . . . 300--307
       Attila Kovács and   
     Gábor I. Csonka and   
        György M. Keser\Hu   Comparison of ab initio and density
                                  functional methods for vibrational
                                  analysis of TeCl$_4$ . . . . . . . . . . 308--318
        Robert Fraczkiewicz and   
                   Werner Braun   Exact and efficient analytical
                                  calculation of the accessible surface
                                  areas and their gradients for
                                  macromolecules . . . . . . . . . . . . . 319--333
                   Daxu Yin and   
     Alexander D. MacKerell Jr.   Combined ab initio /empirical approach
                                  for optimization of Lennard-Jones
                                  parameters . . . . . . . . . . . . . . . 334--348
        Josep Maria Anglada and   
             Josep Maria Bofill   How good is a
                                  Broyden--Fletcher--Goldfarb--Shanno-like
                                  update Hessian formula to locate
                                  transition structures? Specific
                                  reformulation of
                                  Broyden--Fletcher--Goldfarb--Shanno for
                                  optimizing saddle points . . . . . . . . 349--362
             Timothy Astley and   
            Gordon G. Birch and   
         Michael G. B. Drew and   
             P. Mark Rodger and   
            Gareth R. H. Wilden   Effect of available volumes on radial
                                  distribution functions . . . . . . . . . 363--367
         Josep Maria Bofill and   
                  Hugo Bono and   
                    Jaime Rubio   Analysis of the convergence of the
                                  general coupling operator method for
                                  one-configuration-type wave functions    368--376

Journal of Computational Chemistry
Volume 19, Number 4, March, 1998

           Emma Sigfridsson and   
                       Ulf Ryde   Comparison of methods for deriving
                                  atomic charges from the electrostatic
                                  potential and moments  . . . . . . . . . 377--395
                 Dario Duca and   
      Péter Baranyai and   
    Tamás Vidóczy   Monte--Carlo model for the hydrogenation
                                  of alkenes on metal catalyst . . . . . . 396--403
            Vincenzo Barone and   
             Maurizio Cossi and   
                  Jacopo Tomasi   Geometry optimization of molecular
                                  structures in solution by the
                                  polarizable continuum model  . . . . . . 404--417
                Carlo Adamo and   
                Vincenzo Barone   Implementation and validation of the
                                  Lacks--Gordon exchange functional in
                                  conventional density functional and
                                  adiabatic connection methods . . . . . . 418--429
                J. R. Maple and   
                M.-J. Hwang and   
             K. J. Jalkanen and   
           T. P. Stockfisch and   
                   A. T. Hagler   Derivation of class II force fields: V.
                                  Quantum force field for amides,
                                  peptides, and related compounds  . . . . 430--458
        Wijnand T. M. Mooij and   
         Bouke P. van Eijck and   
             Sarah L. Price and   
                Paul Verwer and   
                      Jan Kroon   Crystal structure predictions for acetic
                                  acid . . . . . . . . . . . . . . . . . . 459--474

Journal of Computational Chemistry
Volume 19, Number 5, April 15, 1998

               Julia C. Tai and   
             Norman L. Allinger   Effect of inclusion of electron
                                  correlation in MM3 studies of cyclic
                                  conjugated compounds . . . . . . . . . . 475--487
               L. F. Pacios and   
             P. C. Gómez   Radial behavior of gradient expansion
                                  approximation to atomic Fukui function
                                  and shell structure of atoms . . . . . . 488--503
                Cory C. Pye and   
             Raymond A. Poirier   Graphical approach for defining natural
                                  internal coordinates . . . . . . . . . . 504--511
               Johan E. Bol and   
           Christian Buning and   
                Peter Comba and   
                Jan Reedijk and   
              Marc Ströhle   Molecular mechanics modeling of organic
                                  backbone of metal-free and coordinated
                                  ligands  . . . . . . . . . . . . . . . . 512--523
           Willian R. Rocha and   
    Josefredo R. Pliego Jr. and   
          Stella M. Resende and   
 Hélio F. Dos Santos and   
      Marcos A. De Oliveira and   
           Wagner B. De Almeida   Ab initio conformational analysis of
                                  cyclooctane molecule . . . . . . . . . . 524--534
               Xavier Daura and   
               Alan E. Mark and   
       Wilfred F. Van Gunsteren   Parametrization of aliphatic CH$_n$
                                  united atoms of GROMOS96 force field . . 535--547
           Michael J. Dudek and   
              K. Ramnarayan and   
                  Jay W. Ponder   Protein structure prediction using a
                                  combination of sequence homology and
                                  global energy minimization: II. Energy
                                  functions  . . . . . . . . . . . . . . . 548--573

Journal of Computational Chemistry
Volume 19, Number 6, April 30, 1998

          Béla Paizs and   
            Sándor Suhai   Comparative study of BSSE correction
                                  methods at DFT and MP2 levels of theory  575--584
          Ahmed M. El-Nahas and   
               Essam Hammam and   
              El-Zeiny M. Ebeid   Quantum chemical studies on structures
                                  and spectra of 2,5-distyrylpyrazine
                                  (DSP) laser dye  . . . . . . . . . . . . 585--592
           E. D. Glendening and   
                    F. Weinhold   Natural resonance theory: I. General
                                  formalism  . . . . . . . . . . . . . . . 593--609
           E. D. Glendening and   
                    F. Weinhold   Natural resonance theory: II. Natural
                                  bond order and valency . . . . . . . . . 610--627
           E. D. Glendening and   
            J. K. Badenhoop and   
                    F. Weinhold   Natural resonance theory: III. Chemical
                                  applications . . . . . . . . . . . . . . 628--646
                M. A. Moret and   
             P. G. Pascutti and   
                P. M. Bisch and   
                   K. C. Mundim   Stochastic molecular optimization using
                                  generalized simulated annealing  . . . . 647--657
                 Elda Rossi and   
      Gian Luigi Bendazzoli and   
            Stefano Evangelisti   Full configuration interaction algorithm
                                  on a massively parallel architecture:
                                  Direct-list implementation . . . . . . . 658--672
        James R. Rabinowitz and   
          Stephen B. Little and   
                Eric M. Gifford   Interactions between chlorinated dioxins
                                  and a positively charged molecular
                                  probe: New molecular interaction
                                  potential  . . . . . . . . . . . . . . . 673--684

Journal of Computational Chemistry
Volume 19, Number 7, May, 1998

               D. Roccatano and   
                R. Bizzarri and   
                G. Chillemi and   
                   N. Sanna and   
                     A. Di Nola   Development of a parallel molecular
                                  dynamics code on SIMD computers:
                                  Algorithm for use of pair list criterion 685--694
           M. L. M. Beckers and   
               L. M. C. Buydens   Multivariate analysis of a data matrix
                                  containing A-DNA and B-DNA dinucleoside
                                  monophosphate steps: Multidimensional
                                  Ramachandran plots for nucleic acids . . 695--715
           Marcus Gastreich and   
             Christel M. Marian   Ab initio prediction of $^{15}$N-NMR
                                  chemical shift in $\alpha$-boron nitride
                                  based on an analysis of connectivities   716--725
          Stephen C. Harvey and   
           Robert K.-Z. Tan and   
         Thomas E. Cheatham III   The flying ice cube: Velocity rescaling
                                  in molecular dynamics leads to violation
                                  of energy equipartition  . . . . . . . . 726--740
        Andrew V. Zeigarnik and   
Raúl E. Valdés-Pérez   Systematic prediction of the products
                                  and intermediates of isotopic labeling
                                  in reaction pathway studies  . . . . . . 741--753
                  Kim Palmo and   
                   Samuel Krimm   Electrostatic model for infrared
                                  intensities in a spectroscopically
                                  determined molecular mechanics force
                                  field  . . . . . . . . . . . . . . . . . 754--768
              M. Rami Reddy and   
              Mark D. Erion and   
               Atul Agarwal and   
   Vellarkad N. Viswanadhan and   
        D. Quentin McDonald and   
                 W. Clark Still   Solvation free energies calculated using
                                  the GB/SA model: Sensitivity of results
                                  on charge sets, protocols, and force
                                  fields . . . . . . . . . . . . . . . . . 769--780
              Greg M. Pearl and   
               M. C. Zerner and   
                Anders Broo and   
                  John McKelvey   Method of calculating band shape for
                                  molecular electronic spectra . . . . . . 781--796
           Jörg Weiser and   
            Armin A. Weiser and   
           Peter S. Shenkin and   
                 W. Clark Still   Neighbor-list reduction: Optimization
                                  for computation of molecular van der
                                  Waals and solvent-accessible surface
                                  areas  . . . . . . . . . . . . . . . . . 797--808

Journal of Computational Chemistry
Volume 19, Number 8, June, 1998

J. Raúl Alvarez-Idaboy and   
   Irina Díaz-Acosta and   
             Annik Vivier-Bunge   Energetics of mechanism of OH-propene
                                  reaction at low pressures in inert
                                  atmosphere . . . . . . . . . . . . . . . 811--819
           Alexandre Varnek and   
          Severine Helissen and   
              Georges Wipff and   
            André Collet   van der Waals host--guest complexes: Can
                                  one predict complexation selectivity of
                                  neutral guests by a cryptophane? MD-FEP
                                  studies in gas phase and chloroform
                                  solution . . . . . . . . . . . . . . . . 820--832
             Maurizio Cossi and   
         Benedetta Mennucci and   
              Jesus Pitarch and   
                  Jacopo Tomasi   Correction of cavity-induced errors in
                                  polarization charges of continuum
                                  solvation models . . . . . . . . . . . . 833--846
            Elena Fraschini and   
               Anthony J. Stone   H\dottedbondH model potential for
                                  exchange--repulsion energy of methane
                                  dimer  . . . . . . . . . . . . . . . . . 847--857
                F. E. Jorge and   
             P. R. Librelon and   
                  A. Canal Neto   Adapted Gaussian basis sets for atoms Cs
                                  to Lr based on the generator coordinate
                                  Hartree--Fock method . . . . . . . . . . 858--865
            F. Javier Luque and   
                 Modesto Orozco   Polarization effects in generalized
                                  molecular interaction potential: New
                                  Hamiltonian for reactivity studies and
                                  mixed QM/MM calculations . . . . . . . . 866--881
               Erh-Hao Chen and   
               Tse-Chiang Chang   Photoelectron spectra, Penning
                                  ionization electron spectra, and
                                  character of canonical molecular
                                  orbitals . . . . . . . . . . . . . . . . 882--892
            Sebastian Tomac and   
           Astrid Gräslund   Multi-multigrid solution of modified
                                  Poisson--Boltzmann equation for
                                  arbitrarily shaped molecules . . . . . . 893--901
          Thomas R. Cundari and   
              Akihiko Yoshikawa   Computational study of methane
                                  activation by mercury(II) complexes  . . 902--911
     Saturnino Calvo-Losada and   
José Joaquín Quirante and   
        Dimas Suárez and   
        Tomás Luis Sordo   Rearrangement of azirine intermediates
                                  to nitriles: Theoretical study of
                                  cleavage of 3,4-dihydro-1a
                                  H-azirine[2,3-c]pyrrol-2-one to
                                  cyanoketene--formaldimine complex  . . . 912--922
                Kazuhiro Ishida   Rapid algorithm for computing the
                                  electron repulsion integral over higher
                                  order Gaussian-type orbitals:
                                  Accompanying coordinate expansion method 923--934
               Katrin Gaedt and   
        Hans-Dieter Höltje   Consistent valence force-field
                                  parameterization of bond lengths and
                                  angles with quantum chemical ab initio
                                  methods applied to some heterocyclic
                                  dopamine D$_3$-receptor agonists . . . . 935--946
            Vidar R. Jensen and   
           Knut J. Bòrve   An investigation of the quantum chemical
                                  description of the ethylenic double bond
                                  in reactions: II. Insertion of ethylene
                                  into a titanium--carbon bond . . . . . . 947--960
           Luis Carballeira and   
     Ignacio Pérez-Juste   Influence of calculation level and
                                  effect of methylation on
                                  axial/equatorial equilibria in
                                  piperidines  . . . . . . . . . . . . . . 961--976
           Peter L. Cummins and   
                 Jill E. Gready   Molecular dynamics and free energy
                                  perturbation study of hydride-ion
                                  transfer step in dihydrofolate reductase
                                  using combined quantum and molecular
                                  mechanical model . . . . . . . . . . . . 977--988

Journal of Computational Chemistry
Volume 19, Number 9, July 15, 1998

                 Nino Russo and   
           Marirosa Toscano and   
         André Grand and   
                Franck Jolibois   Protonation of thymine, cytosine,
                                  adenine, and guanine DNA nucleic acid
                                  bases: Theoretical investigation into
                                  the framework of density functional
                                  theory . . . . . . . . . . . . . . . . . 989--1000
              Jenn-Huei Lii and   
             Norman L. Allinger   Directional hydrogen bonding in the MM3
                                  force field: II  . . . . . . . . . . . . 1001--1016
              David Chasman and   
          Michael D. Beachy and   
                 Limin Wang and   
            Richard A. Friesner   Parallel pseudospectral electronic
                                  structure: I. Hartree--Fock calculations 1017--1029
          Michael D. Beachy and   
              David Chasman and   
        Richard A. Friesner and   
               Robert B. Murphy   Parallel pseudospectral electronic
                                  structure: II. Localized Mòller--Plesset
                                  calculations . . . . . . . . . . . . . . 1030--1038
          Wendell T. Duncan and   
             Robert L. Bell and   
                Thanh N. Truong   TheRate: Program for ab initio direct
                                  dynamics calculations of thermal and
                                  vibrational-state-selected rate
                                  constants  . . . . . . . . . . . . . . . 1039--1052
                 C. P. Sosa and   
               J. Ochterski and   
               J. Carpenter and   
                   M. J. Frisch   Ab initio quantum chemistry on the Cray
                                  T3E massively parallel supercomputer: II 1053--1063
           Fillmore Freeman and   
               Choonsun Lee and   
                Henry N. Po and   
                Warren J. Hehre   Ab initio molecular orbital study of
                                  energies and conformers of
                                  3,4-dihydro-1,2-dithiin,
                                  3,6-dihydro-1,2-dithiin, 4
                                  H-1,3-dithiin, and
                                  2,3-dihydro-1,4-dithiin  . . . . . . . . 1064--1071
           M. Alcamí and   
               O. Mó and   
         M. Yáñez   G2 ab initio calculations on
                                  three-membered rings: Role of hydrogen
                                  atoms  . . . . . . . . . . . . . . . . . 1072--1086
             Wolfgang Quapp and   
             Michael Hirsch and   
                  Olaf Imig and   
               Dietmar Heidrich   Searching for saddle points of potential
                                  energy surfaces by following a reduced
                                  gradient . . . . . . . . . . . . . . . . 1087--1100
                    Wei Pan and   
               Tai-Sung Lee and   
                    Weitao Yang   Parallel implementation of
                                  divide-and-conquer semiempirical quantum
                                  chemistry calculations . . . . . . . . . 1101--1109
           Jörg Weiser and   
            Armin A. Weiser and   
           Peter S. Shenkin and   
                 W. Clark Still   Erratum: Neighbor-list reduction:
                                  Optimization for computation of
                                  molecular van der Waals and
                                  solvent-accessible surface areas . . . . 1110--1110

Journal of Computational Chemistry
Volume 19, Number 10, July 30, 1998

           Susan E. Barrows and   
             Joey W. Storer and   
      Christopher J. Cramer and   
           Alfred D. French and   
              Donald G. Truhlar   Factors controlling relative stability
                                  of anomers and hydroxymethyl conformers
                                  of glucopyranose . . . . . . . . . . . . 1111--1129
              Rainer Glaser and   
             Grace Shiahuy Chen   Asymmetrization effects on structures
                                  and populations of the ground state of
                                  dipolar donor--acceptor-substituted
                                  molecular organic NLO materials  . . . . 1130--1140
     Vladimir S. Mastryukov and   
                   Svein Samdal   Asymmetry in methyl group of ethane
                                  during internal rotation: ab initio
                                  study  . . . . . . . . . . . . . . . . . 1141--1145
             Per-Ola Norrby and   
                Tommy Liljefors   Automated molecular mechanics
                                  parameterization with simultaneous
                                  utilization of experimental and quantum
                                  mechanical data  . . . . . . . . . . . . 1146--1166
         Joseph J. Gajewski and   
           Kevin E. Gilbert and   
                Thomas W. Kreek   General molecular mechanics approach to
                                  transition metal complexes . . . . . . . 1167--1178
       William L. Jorgensen and   
                   Corky Jenson   Temperature dependence of TIP3P, SPC,
                                  and TIP4P water from NPT Monte Carlo
                                  simulations: Seeking temperatures of
                                  maximum density  . . . . . . . . . . . . 1179--1186
                  Jon Baker and   
                    Peter Pulay   Predicting the vibrational spectra of
                                  some simple fluorocarbons by direct
                                  scaling of primitive valence force
                                  constants  . . . . . . . . . . . . . . . 1187--1204

Journal of Computational Chemistry
Volume 19, Number 11, August, 1998

             M. E. Alikhani and   
                       B. Silvi   DFT-predicted structural, vibrational,
                                  and bonding properties of XSiO and
                                  X$_2$SiO (X = F, Cl, or Br) molecules    1205--1214
          Abigail J. Dobbyn and   
           Peter J. Knowles and   
             Robert J. Harrison   Parallel internally contracted
                                  multireference configuration interaction 1215--1228
            Alfredo Di Nola and   
           Axel T. Brünger   Free energy calculations in globular
                                  proteins: Methods to reduce errors . . . 1229--1240
             Guntram Rauhut and   
                Peter Pulay and   
            Hans-Joachim Werner   Integral transformation with low-order
                                  scaling for large local second-order
                                  Mòller--Plesset calculations  . . . . . . 1241--1254
                 Oren M. Becker   Principal coordinate maps of molecular
                                  potential energy surfaces  . . . . . . . 1255--1267
             Shek Ling Chan and   
             Enrico O. Purisima   Molecular surface generation using
                                  marching tetrahedra  . . . . . . . . . . 1268--1277
            Paul H. Axelsen and   
                      Daohui Li   Improved convergence in dual-topology
                                  free energy calculations through use of
                                  harmonic restraints  . . . . . . . . . . 1278--1283
   J. Fernández Rico and   
            R. López and   
                  A. Aguado and   
                     I. Ema and   
              G. Ramírez   Reference program for molecular
                                  calculations with Slater-type orbitals   1284--1293
         Hanoch Senderowitz and   
                 W. Clark Still   Sampling potential energy surface of
                                  glycyl glycine peptide: Comparison of
                                  Metropolis Monte Carlo and stochastic
                                  dynamics . . . . . . . . . . . . . . . . 1294--1299
       Claudine C. Tazartes and   
    Christopher R. Anderson and   
                Emily A. Carter   Automated selection of optimal Gaussian
                                  fits to arbitrary functions in
                                  electronic structure theory  . . . . . . 1300--1314
         Parviz Hassanzedeh and   
                Karl K. Irikura   Inexpensive vibrational anharmonicities
                                  from estimated derivatives: Diatomic
                                  molecules  . . . . . . . . . . . . . . . 1315--1324

Journal of Computational Chemistry
Volume 19, Number 12, September, 1998

      Simon Shun-Wang Leung and   
            Andrew Streitwieser   Theoretical study of structure of alkali
                                  metal cyanates and isocyanates and their
                                  related ion pair S$_N$2 reactions  . . . 1325--1336
                  Paul G. Mezey   Averaged electron densities for averaged
                                  conformations  . . . . . . . . . . . . . 1337--1344
            Ganesh A. Kumar and   
               Yongping Pan and   
           C. Jay Smallwood and   
          Michael A. McAllister   Low-barrier hydrogen bonds: ab initio
                                  and DFT investigation  . . . . . . . . . 1345--1352
            Anwar G. Baboul and   
       H. Bernhard Schlegel and   
     Mikhail N. Glukhovtsev and   
                 Robert D. Bach   Computational study on nature of
                                  transition structure for oxygen transfer
                                  from dioxirane and carbonyloxide . . . . 1353--1369
            Joong-Youn Shim and   
               J. Phillip Bowen   Molecular mechanics studies of acyl
                                  halides: I. Molecular structures and
                                  conformational analysis  . . . . . . . . 1370--1386
            Joong-Youn Shim and   
               J. Phillip Bowen   Molecular mechanics studies of acyl
                                  halides: II. Vibrational spectra . . . . 1387--1401
               Bernd Reindl and   
           Paul von R. Schleyer   Molecular mechanics and ab initio
                                  calculations on cyclopentadienyl cations 1402--1420
             Jan Labanowski and   
           Lawrence Schmitz and   
            Kuo-Hsiang Chen and   
             Norman L. Allinger   Heats of formation of organic molecules
                                  calculated by density functional theory:
                                  II. Alkanes  . . . . . . . . . . . . . . 1421--1430

Journal of Computational Chemistry
Volume 19, Number 13, October, 1998

         Michael R. Salazar and   
                Richard L. Bell   General methodology in two dimensions
                                  for classical simulation of reactive and
                                  nonreactive events on ab initio
                                  potential energy surfaces  . . . . . . . 1431--1444
           Ioan Andricioaei and   
                 John E. Straub   Global optimization using bad
                                  derivatives: Derivative-free method for
                                  molecular energy minimization  . . . . . 1445--1455
             Dennis S. Marynick   Accurate molecular electrostatic
                                  potentials based on modified PRDDO/M
                                  wave functions: III. Extension of the
                                  PESP method for calculation of
                                  electrostatic potential-derived atomic
                                  charges to compounds containing Li$^+$,
                                  Na$^+$, Mg$^{2+}$, K$^+$, Ca$^{2+}$,
                                  Zn$^{2+}$, and I . . . . . . . . . . . . 1456--1469
         Christian T. Klein and   
                Bernd Mayer and   
      Gottfried Köhler and   
                Peter Wolschann   Systematic stepsize variation: Efficient
                                  method for searching conformational
                                  space of polypeptides  . . . . . . . . . 1470--1481
             Brian J. Smith and   
                 Nathan E. Hall   Atomic radii: Incorporation of solvation
                                  effects  . . . . . . . . . . . . . . . . 1482--1493
             Enrico O. Purisima   Fast summation boundary element method
                                  for calculating solvation free energies
                                  of macromolecules  . . . . . . . . . . . 1494--1504
         D. Benjamin Gordon and   
                Stephen L. Mayo   Radical performance enhancements for
                                  combinatorial optimization algorithms
                                  based on the dead-end elimination
                                  theorem  . . . . . . . . . . . . . . . . 1505--1514
              Oreola Donini and   
               Donald F. Weaver   Development of modified force field for
                                  cation--amino acid interactions: ab
                                  initio-derived empirical correction
                                  terms with comments on cation--$\pi$
                                  interactions . . . . . . . . . . . . . . 1515--1525
              Young-Kyu Han and   
              Cheolbeom Bae and   
               Yoon Sup Lee and   
                  Sang Yeon Lee   Spin-orbit effects on structures of
                                  closed-shell polyatomic molecules
                                  containing heavy atoms calculated by
                                  two-component Hartree--Fock method . . . 1526--1533
     Helmut Grubmüller and   
                     Paul Tavan   Multiple time step algorithms for
                                  molecular dynamics simulations of
                                  proteins: How good are they? . . . . . . 1534--1552
               Kenneth G. Dyall   Review of Relativistic Effects in
                                  Chemistry Part A: Theory and Techniques  1553--1554

Journal of Computational Chemistry
Volume 19, Number 14, November 15, 1998

                Xiong-Wu Wu and   
                  Shen-Shu Sung   Constraint dynamics algorithm for
                                  simulation of semiflexible
                                  macromolecules . . . . . . . . . . . . . 1555--1566
              N. J. Smeyers and   
             F. J. Melendez and   
                  Y. G. Smeyers   Exploring potential energy hypersurfaces
                                  for triple symmetric inversion in
                                  3-azabicyclo[3.3.1]nonan-9-one and its
                                  $N$-methyl derivative  . . . . . . . . . 1567--1574
          Lluís Amat and   
   Ramon Carbó-Dorca and   
                   Robert Ponec   Molecular quantum similarity measures as
                                  an alternative to $\log P$ values in
                                  QSAR studies . . . . . . . . . . . . . . 1575--1583
      Andreas B. J. Parusel and   
         Rudolf Schamschule and   
          Gottfried Köhler   Theoretical description of solvent
                                  effects on fluorescence spectra of bulky
                                  charge transfer compound DMA-DMPP  . . . 1584--1595
              Robert Franke and   
      Christoph Van Wüllen   First-order relativistic corrections to
                                  MP2 energy from standard gradient codes:
                                  Comparison with results from density
                                  functional theory  . . . . . . . . . . . 1596--1603
          Roland H. Hertwig and   
               Wolfram Koch and   
                 Brian F. Yates   Economical treatments of relativistic
                                  effects and electron correlation in
                                  WH$_6$ . . . . . . . . . . . . . . . . . 1604--1611
               Michal Vieth and   
          Jonathan D. Hirst and   
           Andrzej Kolinski and   
          Charles L. Brooks III   Assessing energy functions for flexible
                                  docking  . . . . . . . . . . . . . . . . 1612--1622
               Michal Vieth and   
          Jonathan D. Hirst and   
            Brian N. Dominy and   
              Heidi Daigler and   
          Charles L. Brooks III   Assessing search strategies for flexible
                                  docking  . . . . . . . . . . . . . . . . 1623--1631
               Tom J. Evans and   
                Thanh N. Truong   Optimizing efficiency of perturbative
                                  Monte Carlo method . . . . . . . . . . . 1632--1638
          Garrett M. Morris and   
          David S. Goodsell and   
         Robert S. Halliday and   
                  Ruth Huey and   
            William E. Hart and   
           Richard K. Belew and   
                Arthur J. Olson   Automated docking using a Lamarckian
                                  genetic algorithm and an empirical
                                  binding free energy function . . . . . . 1639--1662
         Anthony K. Grafton and   
               Ralph A. Wheeler   Vibrational projection analysis: New
                                  tool for quantitatively comparing
                                  vibrational normal modes of similar
                                  molecules  . . . . . . . . . . . . . . . 1663--1674

Journal of Computational Chemistry
Volume 19, Number 15, November 30, 1998

                   G.-S. Li and   
                 B. Maigret and   
                 D. Rinaldi and   
        M. F. Ruiz-López   Influence of environment on
                                  proton-transfer mechanisms in model
                                  triads from theoretical calculations . . 1675--1688
          Alexander Fischer and   
               Frank Cordes and   
          Christof Schütte   Hybrid Monte Carlo with adaptive
                                  temperature in mixed-canonical ensemble:
                                  Efficient conformational analysis of RNA 1689--1697
               S. G. Raptis and   
               S. M. Nasiou and   
        I. N. Demetropoulos and   
             M. G. Papadopoulos   Static and frequency dependent
                                  polarizabilities and
                                  hyperpolarizabilities of H$_2$S$_n$  . . 1698--1715
             Shugo Nakamura and   
         Mitsunori Ikeguchi and   
                Kentaro Shimizu   Parallel algorithm for efficient
                                  calculation of second derivatives of
                                  conformational energy function in
                                  internal coordinates . . . . . . . . . . 1716--1723
         Masahiro Kinoshita and   
               Yuko Okamoto and   
                   Fumio Hirata   Calculation of solvation free energy
                                  using RISM theory for peptide in salt
                                  solution . . . . . . . . . . . . . . . . 1724--1735
         Hanoch Senderowitz and   
                 W. Clark Still   MC(JBW): Simple but smart Monte Carlo
                                  algorithm for free energy simulations of
                                  multiconformational molecules  . . . . . 1736--1745
            Malte Von Arnim and   
              Reinhart Ahlrichs   Performance of parallel TURBOMOLE for
                                  density functional calculations  . . . . 1746--1757
       Christian S. Pomelli and   
                  Jacopo Tomasi   DefPol: New procedure to build molecular
                                  surfaces and its use in continuum
                                  solvation methods  . . . . . . . . . . . 1758--1776
        Emili Besalú and   
             Josep Maria Bofill   Calculation of clustered eigenvalues of
                                  large matrices using variance
                                  minimization method  . . . . . . . . . . 1777--1785
    Anatoly M. Belostotskii and   
                 Alfred Hassner   Meshed tert-butyl gears on a quasirigid
                                  backbone . . . . . . . . . . . . . . . . 1786--1794

Journal of Computational Chemistry
Volume 19, Number 16, December, 1998

           Eric C. Magnuson and   
               Julianto Pranata   Theoretical study of 1,3-dipolar
                                  cycloadditions of nitrone and fulminic
                                  acid with substituted ethylenes  . . . . 1795--1804
               Wensheng Cai and   
               Maosen Zhang and   
                Bernard Maigret   New approach for representation of
                                  molecular surface  . . . . . . . . . . . 1805--1815
Jose M. Hermida-Ramón and   
               Ola Engkvist and   
          Gunnar Karlström   Theoretical study of intermolecular
                                  potential energy surface for HCl dimer:
                                  Example of nonspherical atom--atom
                                  exchange repulsion interaction . . . . . 1816--1825
          E. Del Río and   
            R. López and   
      M. I. Menéndez and   
                T. L. Sordo and   
        M. F. Ruiz-López   Theoretical study of ester
                                  enolate--imine condensation route to
                                  $\beta$-lactams  . . . . . . . . . . . . 1826--1833
              Shingo Makino and   
                 Irwin D. Kuntz   ELECT++: Faster conformational search
                                  method for docking flexible molecules
                                  using molecular similarity . . . . . . . 1834--1852
                Marcelo Giordan   Pyrrolizidine alkaloids necine bases:
                                  II. Conformational analysis of free
                                  bases  . . . . . . . . . . . . . . . . . 1853--1861
                  Kui Zhang and   
           Alice Chung-Phillips   Conformers of gaseous protonated glycine 1862--1876
             Alexander V. Mitin   Use of symmetric rank-one Hessian update
                                  in molecular geometry optimization . . . 1877--1886
         F. Moscardó and   
Angel J. Pérez-Jiménez   Self-consistent field calculations using
                                  two-body density functionals for
                                  correlation energy component: I. Atomic
                                  systems  . . . . . . . . . . . . . . . . 1887--1898
         F. Moscardó and   
Angel J. Pérez-Jiménez and   
        J. Américo Cjuno   Self-consistent field calculations using
                                  two-body density functionals for
                                  correlation energy component: II. Small
                                  molecules  . . . . . . . . . . . . . . . 1899--1908


Journal of Computational Chemistry
Volume 20, Number 1, January 15, 1999

                    Walter Kohn   Thoughts about density functional theory
                                  in 1998  . . . . . . . . . . . . . . . . 1--1
                 Shubin Liu and   
                 Robert G. Parr   Consequences for exchange energy density
                                  functional of exponentially decaying
                                  nature of atomic electron densities  . . 2--11
                    M. Lein and   
               J. F. Dobson and   
                 E. K. U. Gross   Toward the description of van der Waals
                                  interactions within density functional
                                  theory . . . . . . . . . . . . . . . . . 12--22
                 H. Eschrig and   
              V. D. P. Servedio   Relativistic density functional approach
                                  to open shells . . . . . . . . . . . . . 23--30
                   E. Engel and   
                 R. M. Dreizler   From explicit to implicit density
                                  functionals  . . . . . . . . . . . . . . 31--50
      Christoph Van Wüllen   Relativistic all-electron density
                                  functional calculations  . . . . . . . . 51--62
                  Axel D. Becke   Exploring the limits of gradient
                                  corrections in density functional theory 63--69
        Georg Schreckenbach and   
             P. Jeffrey Hay and   
              Richard L. Martin   Density functional calculations on
                                  actinide compounds: Survey of recent
                                  progress and application to
                                  [UO$_2$X$_4$]$^{2-}$ (X = F, Cl, OH) and
                                  AnF$_6$ (An = U, Np, Pu) . . . . . . . . 70--90
          Michael Bühl and   
               Martin Kaupp and   
            Olga L. Malkina and   
             Vladimir G. Malkin   The DFT route to NMR chemical shifts . . 91--105
          Nicholas C. Handy and   
                 David J. Tozer   Excitation energies of benzene from
                                  Kohn--Sham theory  . . . . . . . . . . . 106--113
        F. Matthias Bickelhaupt   Understanding reactivity with Kohn--Sham
                                  molecular orbital theory: E2--S$_N$2
                                  mechanistic spectrum and other concepts  114--128
                   H. Chermette   Chemical reactivity indexes in density
                                  functional theory  . . . . . . . . . . . 129--154
        E. V. Ludeña and   
                V. Karasiev and   
      R. López-Boada and   
              E. Valderrama and   
                   J. Maldonado   Local-scaling transformation version of
                                  density functional theory: Application
                                  to atoms and diatomic molecules  . . . . 155--183
                Gernot Frenking   Foreword . . . . . . . . . . . . . . . . v--vi

Journal of Computational Chemistry
Volume 20, Number 2, January 30, 1999

            Shinjiro Toyoda and   
             Hiroh Miyagawa and   
          Kunihiro Kitamura and   
            Takashi Amisaki and   
             Eiri Hashimoto and   
              Hitoshi Ikeda and   
             Akihiro Kusumi and   
               Nobuaki Miyakawa   Development of MD Engine: High-speed
                                  accelerator with parallel processor
                                  design for molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 185--199
María Eugenia Costas and   
  Rodolfo Acevedo-Chávez   Density functional study of neutral
                                  allopurinol tautomeric forms . . . . . . 200--206
           Kevin S. Raymond and   
               Ralph A. Wheeler   Compatibility of correlation-consistent
                                  basis sets with a hybrid
                                  Hartree--Fock/density functional method  207--216
           Jörg Weiser and   
           Peter S. Shenkin and   
                 W. Clark Still   Approximate atomic surfaces from linear
                                  combinations of pairwise overlaps (LCPO) 217--230
             George P. Ford and   
               P. S. Herman and   
                Jon W. Thompson   Syn and anti aryl nitrenium ions . . . . 231--243
          Jean-Yves Trosset and   
             Harold A. Scheraga   Flexible docking simulations: Scaled
                                  collective variable Monte Carlo
                                  minimization approach using Bezier
                                  splines, and comparison with a standard
                                  Monte Carlo algorithm  . . . . . . . . . 244--252
                 Jozef Noga and   
     Pavol Ba\unacký and   
       Stanislav Biskupi\vc and   
               Roman Bo\vca and   
       Peter Pelikán and   
            Michal Svr\vcek and   
                    Anton Zajac   Approaching bulk limit for
                                  three-dimensional solids via the cyclic
                                  cluster approximation: Semiempirical
                                  INDO study . . . . . . . . . . . . . . . 253--261
                R. S. Payne and   
                 R. C. Rowe and   
              R. J. Roberts and   
             M. H. Charlton and   
                    R. Docherty   Potential polymorphs of aspirin  . . . . 262--273
        G. J. Halász and   
     Á. Vibók and   
                       I. Mayer   Comparison of basis set superposition
                                  error corrected perturbation theories
                                  for calculating intermolecular
                                  interaction energies . . . . . . . . . . 274--283
              Ethan Will Taylor   Book Review: \booktitleRational
                                  Molecular Design in Drug Research,
                                  Alfred Benzon Symposium No. 42. Edited
                                  by T. Liljefors, F. S. Jòrgensen, and P.
                                  Krogsgaard-Larsen, Munksgaard,
                                  Copenhagen, 1998, 399 pp. ISBN
                                  87-16-12049-3  . . . . . . . . . . . . . 284--286

Journal of Computational Chemistry
Volume 20, Number 3, February, 1999

           Martin Zacharias and   
                  Heinz Sklenar   Harmonic modes as variables to
                                  approximately account for receptor
                                  flexibility in ligand--receptor docking
                                  simulations: Application to DNA minor
                                  groove ligand complex  . . . . . . . . . 287--300
                   Karl Jug and   
       Christian Kölle and   
                  Frank Neumann   Treatment of reactions in solutions with
                                  isodensity surfaces  . . . . . . . . . . 301--304
                Taijin Zhou and   
                      Yirong Mo   General method for symmetry orbitals and
                                  tensors in electronic structure
                                  calculations . . . . . . . . . . . . . . 305--321
     François Wagner and   
                Thomas Simonson   Implicit solvent models: Combining an
                                  analytical formulation of continuum
                                  electrostatics with simple models of the
                                  hydrophobic effect . . . . . . . . . . . 322--335
               Martin Stahl and   
                 Daniel Bur and   
              Gisbert Schneider   Mapping of proteinase active sites by
                                  projection of surface-derived
                                  correlation vectors  . . . . . . . . . . 336--347
             Zhong-Hui Duan and   
                Louis N. Howard   Loop entanglement of semicrystalline
                                  polyethylene in amorphous region:
                                  Diamond lattice approach . . . . . . . . 348--353
                  C. Baysal and   
              H. Meirovitch and   
                    I. M. Navon   Performance of efficient minimization
                                  algorithms as applied to models of
                                  peptides and proteins  . . . . . . . . . 354--364
        P. N. V. Pavankumar and   
            P. Seetharamulu and   
                     S. Yao and   
            Jeffrey D. Saxe and   
        Dasharatha G. Reddy and   
          Frederick H. Hausheer   Comprehensive ab initio quantum
                                  mechanical and molecular orbital (MO)
                                  analysis of cisplatin: Structure,
                                  bonding, charge density, and vibrational
                                  frequencies  . . . . . . . . . . . . . . 365--382

Journal of Computational Chemistry
Volume 20, Number 4, March, 1999

           David W. Ritchie and   
              Graham J. L. Kemp   Fast computation, rotation, and
                                  comparison of low resolution spherical
                                  harmonic molecular surfaces  . . . . . . 383--395
             Harold Baumann and   
           Rainer E. Martin and   
      François Diederich   PM3 geometry optimization and CNDO/S--CI
                                  computation of UV/Vis spectra of large
                                  organic structures: Program description
                                  and application to poly(triacetylene)
                                  hexamer and taxotere . . . . . . . . . . 396--411
          Jean-Yves Trosset and   
             Harold A. Scheraga   \sc Prodock: Software package for
                                  protein modeling and docking . . . . . . 412--427
                 Brian J. Smith   Solvation parameters for amino acids . . 428--442
           Hajime Takashima and   
          Kunihiro Kitamura and   
           Kazutoshi Tanabe and   
                Umpei Nagashima   Is large-scale ab initio Hartree--Fock
                                  calculation chemically accurate? Toward
                                  improved calculation of biological
                                  molecule properties  . . . . . . . . . . 443--454
                  J. Hunger and   
                     G. Huttner   Optimization and analysis of force field
                                  parameters by combination of genetic
                                  algorithms and neural networks . . . . . 455--471

Journal of Computational Chemistry
Volume 20, Number 5, April 15, 1999

                  J. Ridard and   
                 B. Lévy   Effective atomic charges in alanine
                                  dipeptide  . . . . . . . . . . . . . . . 473--482
        Richard H. Henchman and   
              Jonathan W. Essex   Generation of OPLS-like charges from
                                  molecular electrostatic potential using
                                  restraints . . . . . . . . . . . . . . . 483--498
        Richard H. Henchman and   
              Jonathan W. Essex   Free energies of hydration using
                                  restrained electrostatic potential
                                  derived charges via free energy
                                  perturbations and linear response  . . . 499--510
              R. Santamaria and   
                  E. Charro and   
         A. Zacarías and   
                      M. Castro   Vibrational spectra of nucleic acid
                                  bases and their Watson--Crick pair
                                  complexes  . . . . . . . . . . . . . . . 511--530
     Alexander M. Smondyrev and   
               Max L. Berkowitz   United atom force field for phospholipid
                                  membranes: Constant pressure molecular
                                  dynamics simulation of
                                  dipalmitoylphosphatidicholine/water
                                  system . . . . . . . . . . . . . . . . . 531--545
             Ying-Chieh Sun and   
               Shu-Fen Yang and   
               I-Lung Hwang and   
                   Tzu-Hsien Wu   A 500-ps molecular dynamics simulation
                                  trajectory of cardiotoxin II from Taiwan
                                  cobra venom in solution: Correlation
                                  with NMR and X-ray crystallography data  546--562

Journal of Computational Chemistry
Volume 20, Number 6, April 30, 1999

             Bernd Ahlswede and   
                       Karl Jug   Consistent modifications of SINDO1: I.
                                  Approximations and parameters  . . . . . 563--571
             Bernd Ahlswede and   
                       Karl Jug   Consistent modifications of SINDO1: II.
                                  Applications to first- and second-row
                                  elements . . . . . . . . . . . . . . . . 572--578
         Donald E. Williams and   
                    Aron Abraha   Site charge models for molecular
                                  electrostatic potentials of cycloalkanes
                                  and tetrahedrane . . . . . . . . . . . . 579--585
           Jörg Weiser and   
           Peter S. Shenkin and   
                 W. Clark Still   Fast, approximate algorithm for
                                  detection of solvent-inaccessible atoms  586--596
              Xiang-Yuan Li and   
                    Fu-Cheng He   Electron transfer between biphenyl and
                                  biphenyl anion radicals: Reorganization
                                  energies and electron transfer matrix
                                  elements . . . . . . . . . . . . . . . . 597--603
                J. C. Cesco and   
               C. C. Denner and   
            G. O. Giubergia and   
                A. E. Rosso and   
         J. E. Pérez and   
                F. S. Ortiz and   
              O. E. Taurian and   
                R. H. Contreras   Implementation of atomic basis set
                                  composed of 1s Gaussian and 1s
                                  Slater-type orbitals to carry out
                                  quantum mechanics molecular calculations 604--609
               Robert Brotherus   Infia --- program for rotational
                                  analysis of linear molecule spectra  . . 610--622
               Xi-Jing Ning and   
                    Qi-Zong Qin   Molecular dynamics simulation of O$_3$
                                  photolysis by ultraviolet light in solid
                                  argon  . . . . . . . . . . . . . . . . . 623--628
         Andrey A. Bliznyuk and   
            Alistair P. Rendell   Faster gradients for semiempirical
                                  methods  . . . . . . . . . . . . . . . . 629--635
              J. L. Klepeis and   
                  C. A. Floudas   Comparative study of global minimum
                                  energy conformations of hydrated
                                  peptides . . . . . . . . . . . . . . . . 636--654

Journal of Computational Chemistry
Volume 20, Number 7, May, 1999

                      A. Hu and   
                    P. Otto and   
                       J. Ladik   Relativistic Gaussian functions for
                                  atoms by fitting numerical results with
                                  adaptive nonlinear least-square
                                  algorithm  . . . . . . . . . . . . . . . 655--664
           Carles Colominas and   
            F. Javier Luque and   
                 Modesto Orozco   Monte Carlo--MST: New strategy for
                                  representation of solvent
                                  configurational space in solution  . . . 665--678
                    H. Reis and   
             M. G. Papadopoulos   Nonlinear optical properties of the
                                  rhombic B$_4$-cluster  . . . . . . . . . 679--687
           Jörg Weiser and   
           Peter S. Shenkin and   
                 W. Clark Still   Optimization of Gaussian surface
                                  calculations and extension to
                                  solvent-accessible surface areas . . . . 688--703
              Peter J. Winn and   
    György G. Ferenczy and   
        Christopher A. Reynolds   Towards improved force fields: III.
                                  Polarization through modified atomic
                                  charges  . . . . . . . . . . . . . . . . 704--712
                Takeshi Kikuchi   Study of protein fluctuation with an
                                  effective inter-C$^\alpha$ atomic
                                  potential derived from average distances
                                  between amino acids in proteins  . . . . 713--719
              Thomas A. Halgren   MMFF VI. MMFF94s option for energy
                                  minimization studies . . . . . . . . . . 720--729
              Thomas A. Halgren   MMFF VII. Characterization of MMFF94,
                                  MMFF94s, and other widely available
                                  force fields for conformational energies
                                  and for intermolecular-interaction
                                  energies and geometries  . . . . . . . . 730--748

Journal of Computational Chemistry
Volume 20, Number 8, June, 1999

                   Xin Chen and   
              Alexander Tropsha   Generalized linear response method:
                                  Application to hydration free energy
                                  calculations . . . . . . . . . . . . . . 749--759
               Robert Ponec and   
               Anthony J. Duben   Electron pairing and chemical bonds:
                                  Bonding in hypervalent molecules from
                                  analysis of Fermi holes  . . . . . . . . 760--771
               Yair Salomon and   
                    David Avnir   Continuous symmetry measures: Finding
                                  the closest C$_2$-symmetric object or
                                  closest reflection-symmetric object
                                  using unit quaternions . . . . . . . . . 772--780
                Peter Comba and   
               Norbert Okon and   
                 Rainer Remenyi   Computation of cavity shapes, sizes, and
                                  plasticities . . . . . . . . . . . . . . 781--785
          K. Anton Feenstra and   
                  Berk Hess and   
         Herman J. C. Berendsen   Improving efficiency of large time-scale
                                  molecular dynamics simulations of
                                  hydrogen-rich systems  . . . . . . . . . 786--798
         Bouke P. van Eijck and   
                      Jan Kroon   U pack program package for crystal
                                  structure prediction: Force fields and
                                  crystal structure generation for small
                                  carbohydrate molecules . . . . . . . . . 799--812
            Brett A. Harris and   
              Stephen C. Harvey   Program for analyzing knots represented
                                  by polygonal paths . . . . . . . . . . . 813--818
       William J. Wedemeyer and   
             Harold A. Scheraga   Exact analytical loop closure in
                                  proteins using polynomial equations  . . 819--844
 Isidoro García-Cruz and   
         M. E. Ruiz-Santoyo and   
J. Raúl Alvarez-Idaboy and   
             Annik Vivier-Bunge   Ab-initio study of initial atmospheric
                                  oxidation reactions of C$_3$ and C$_4$
                                  alkanes  . . . . . . . . . . . . . . . . 845--856
    Vladimír Luke\vs and   
             Viliam Laurinc and   
           Stanislav Biskupi\vc   Perturbative formulation of dispersion
                                  contributions to interaction energy of
                                  van der Waals systems of
                                  ``closed-shell--open-shell'' type  . . . 857--866
             T. H. Reijmers and   
                 R. Wehrens and   
               L. M. C. Buydens   Quality criteria of genetic algorithms
                                  for construction of phylogenetic trees   867--876
               Srikanta Sen and   
                Lennart Nilsson   Some practical aspects of free energy
                                  calculations from molecular dynamics
                                  simulation . . . . . . . . . . . . . . . 877--885
            Marc F. Lensink and   
                Janez Mavri and   
         Herman J. C. Berendsen   Simulation of slow reaction with quantum
                                  character: Neutral hydrolysis of
                                  carboxylic ester . . . . . . . . . . . . 886--895

Journal of Computational Chemistry
Volume 20, Number 9, July 15, 1999

     Isabelle Fourré and   
              Bernard Silvi and   
            Patrick Chaquin and   
                    Alain Sevin   Electron localization function
                                  comparative study of ground state,
                                  triplet state, radical anion, and cation
                                  in model carbonyl and imine compounds    897--910
          Lluís Amat and   
       Ramon Carbó-Dorca   Fitted electronic density functions from
                                  H to Rn for use in quantum similarity
                                  measures: cis
                                  -diamminedichloroplatinum(II) complex as
                                  an application example . . . . . . . . . 911--920
            Ross D. Adamson and   
        Jeremy P. Dombroski and   
               Peter M. W. Gill   Efficient calculation of short-range
                                  Coulomb energies . . . . . . . . . . . . 921--927
           Andriy Kovalenko and   
           Seiichiro Ten-no and   
                   Fumio Hirata   Solution of three-dimensional reference
                                  interaction site model and hypernetted
                                  chain equations for simple point charge
                                  water by modified method of direct
                                  inversion in iterative subspace  . . . . 928--936
Begoña Hernández and   
            F. Javier Luque and   
                 Modesto Orozco   Parametrization of the GMIPp for the
                                  study of stacking interactions . . . . . 937--946
                J. M. R. Parker   The relationship between peptide plane
                                  rotation (PPR) and similar conformations 947--955
          Michael J. Potter and   
          Paul D. Kirchhoff and   
         Heather A. Carlson and   
             J. Andrew McCammon   Molecular dynamics of cryptophane and
                                  its complexes with tetramethylammonium
                                  and neopentane using a continuum solvent
                                  model  . . . . . . . . . . . . . . . . . 956--970
          Pedro G. Pascutti and   
           Kleber C. Mundim and   
              Amando S. Ito and   
                 Paulo M. Bisch   Polarization effects on peptide
                                  conformations at water--membrane
                                  interface by molecular dynamics
                                  simulation . . . . . . . . . . . . . . . 971--982
         Andrey A. Bliznyuk and   
                 Jill E. Gready   Simple method for locating possible
                                  ligand binding sites on protein surfaces 983--988

Journal of Computational Chemistry
Volume 20, Number 10, July 30, 1999

                 Yuxiang Bu and   
                 Haitao Sun and   
                     Hongbo Niu   Electron transfer reactivity of O$_2$ +O
                                  system in low-spin coupling: Ab Initio
                                  study at electron correlation level  . . 989--998
                    John Cullen   Is GVB--CI superior to CASSCF? . . . . . 999--1008
              Roland Faller and   
              Heiko Schmitz and   
            Oliver Biermann and   
     Florian Müller-Plathe   Automatic parameterization of force
                                  fields for liquids by simplex
                                  optimization . . . . . . . . . . . . . . 1009--1017
              M. Rami Reddy and   
                  Mark D. Erion   Calculation of relative solvation free
                                  energy differences by thermodynamic
                                  perturbation method: Dependence of free
                                  energy results on simulation length  . . 1018--1027
           Peter L. Cummins and   
                 Jill E. Gready   Coupled semiempirical quantum mechanics
                                  and molecular mechanics (QM/MM)
                                  calculations on the aqueous solvation
                                  free energies of ionized molecules . . . 1028--1038
              P. Aplincourt and   
    M. F. Ruiz-López and   
                 X. Assfeld and   
                        F. Bohr   Structure of isolated and solvated
                                  peroxyl radicals . . . . . . . . . . . . 1039--1048
             Izydor Apostol and   
           Wojciech Szpankowski   Indexing and mapping of proteins using a
                                  modified nonlinear Sammon projection . . 1049--1059
          Paulo Hora Acioli and   
         Geraldo Magela e Silva   Investigating charge transport in
                                  molecular switches with neural networks  1060--1066
                Sang-Ho Lee and   
                  Kim Palmo and   
                   Samuel Krimm   New out-of-plane angle and bond angle
                                  internal coordinates and related
                                  potential energy functions for molecular
                                  mechanics and dynamics simulations . . . 1067--1084
                   A. Torre and   
                    L. Lain and   
              R. Bochicchio and   
                       R. Ponec   Nature of nonclassical bonds in
                                  Closo-Boranes: Nonlinear population
                                  analysis approach  . . . . . . . . . . . 1085--1090

Journal of Computational Chemistry
Volume 20, Number 11, August, 1999

           Velin Z. Spassov and   
                Donald Bashford   Multiple-site ligand binding to flexible
                                  macromolecules: Separation of global and
                                  local conformational change and an
                                  iterative mobile clustering approach . . 1091--1111
        Josep Maria Anglada and   
        Emili Besalú and   
         Josep Maria Bofill and   
                  Ramon Crehuet   Prediction of approximate transition
                                  states by Bell--Evans--Polanyi
                                  principle: I . . . . . . . . . . . . . . 1112--1129
        Josep Maria Anglada and   
        Emili Besalú and   
         Josep Maria Bofill and   
                  Ramon Crehuet   Prediction of approximate transition
                                  states by Bell--Evans--Polanyi
                                  principle: II. Gas phase unimolecular
                                  decomposition of methyldioxirane . . . . 1130--1137
             Masao Masamura and   
                  Shigeru Ikuta   Ab initio molecular orbital study on
                                  structures and energetics of
                                  CH$_3$O$^-$(H$_2$O)$_n$ and
                                  CH$_3$S$^-$(H$_2$O)$_n$ in gas phase . . 1138--1144
Norge Cruz Hernández and   
              Javier Fdez. Sanz   Ab initio compact group model potentials
                                  for describing environment effects in
                                  cluster calculations . . . . . . . . . . 1145--1152
                 S. W. Chiu and   
                M. M. Clark and   
             Eric Jakobsson and   
        Shankar Subramaniam and   
                 H. Larry Scott   Application of combined Monte Carlo and
                                  molecular dynamics method to simulation
                                  of dipalmitoyl phosphatidylcholine lipid
                                  bilayer  . . . . . . . . . . . . . . . . 1153--1164
        John B. O. Mitchell and   
         Roman A. Laskowski and   
             Alexander Alex and   
              Janet M. Thornton   \sc Bleep --- potential of mean force
                                  describing protein--ligand interactions:
                                  I. Generating potential  . . . . . . . . 1165--1176
        John B. O. Mitchell and   
         Roman A. Laskowski and   
             Alexander Alex and   
            Mark J. Forster and   
              Janet M. Thornton   \sc Bleep --- potential of mean force
                                  describing protein--ligand interactions:
                                  II. Calculation of binding energies and
                                  comparison with experimental data  . . . 1177--1185
                 Nadia Rega and   
             Maurizio Cossi and   
                Vincenzo Barone   Improving performance of polarizable
                                  continuum model for study of large
                                  molecules in solution  . . . . . . . . . 1186--1198

Journal of Computational Chemistry
Volume 20, Number 12, September, 1999

              Werner Kutzelnigg   Relativistic corrections to magnetic
                                  properties . . . . . . . . . . . . . . . 1199--1219
            S. Patchkovskii and   
                       W. Thiel   NMR chemical shifts in MNDO
                                  approximation: Parameters and results
                                  for H, C, N, and O . . . . . . . . . . . 1220--1245
                   H. Ebert and   
             M. Battocletti and   
                    M. Deng and   
                  H. Freyer and   
             J. Voitländer   Fully relativistic description of static
                                  magnetic hyperfine interaction in
                                  magnetic and nonmagnetic solids  . . . . 1246--1253
              Michael Bühl   Theoretical study of a vanadate peptide
                                  complex  . . . . . . . . . . . . . . . . 1254--1261
             Lucas Visscher and   
          Thomas Enevoldsen and   
                 Trond Saue and   
Hans Jòrgen Aagard Jensen and   
                Jens Oddershede   Full four-component relativistic
                                  calculations of NMR shielding and
                                  indirect spin--spin coupling tensors in
                                  hydrogen halides . . . . . . . . . . . . 1262--1273
                Shashi P. Karna   Ab initio coupled Hartree--Fock study of
                                  the Bloembergen effect on paramagnetic
                                  systems: SiH$_3$ radical . . . . . . . . 1274--1280
          Kurt V. Mikkelsen and   
               Kenneth Ruud and   
                Trygve Helgaker   Solvent effects on the NMR parameters of
                                  H$_2$S and HCN . . . . . . . . . . . . . 1281--1291
            Patrick J. O'malley   Hybrid density functional studies of a
                                  bacteriopheophytin a model and its anion
                                  radical form: Geometry, spin densities,
                                  and hyperfine couplings  . . . . . . . . 1292--1298
              Kenneth B. Wiberg   Comparison of density functional theory
                                  models' ability to reproduce
                                  experimental $^{13}$C-NMR shielding
                                  values . . . . . . . . . . . . . . . . . 1299--1303
               Martin Kaupp and   
            Olga L. Malkina and   
             Vladimir G. Malkin   The role of $\pi$-type nonbonding
                                  orbitals for spin--orbit induced NMR
                                  chemical shifts: DFT study of $^{13}$C
                                  and $^{19}$F shifts in the series
                                  CF$_3$IF$_n$ ($n = 0$, $2$, $4$, $6$)    1304--1313
                 Juha Vaara and   
               Kenneth Ruud and   
                   Olav Vahtras   Correlated response calculations of the
                                  spin--orbit interaction contribution to
                                  nuclear spin--spin couplings . . . . . . 1314--1327
               Martin Kaupp and   
             Vladimir G. Malkin   Foreword . . . . . . . . . . . . . . . . v--vii

Journal of Computational Chemistry
Volume 20, Number 13, October, 1999

                  A. Y. Jin and   
                F. Y. Leung and   
                   D. F. Weaver   Three variations of genetic algorithm
                                  for searching biomolecular conformation
                                  space: Comparison of GAP 1.0, 2.0, and
                                  3.0  . . . . . . . . . . . . . . . . . . 1329--1342
               F. Gilardoni and   
                   J. Weber and   
                  A. Hauser and   
                        C. Daul   A comparison of ground- and
                                  excited-state properties of
                                  [Ru(bz)$_2$]$^{2+}$ and
                                  bis($\eta^6$-benzene)ruthenium(II)
                                  $p$-toluenesulfonate using the density
                                  functional theory  . . . . . . . . . . . 1343--1353
              J. L. Klepeis and   
              C. A. Floudas and   
                 D. Morikis and   
                  J. D. Lambris   Predicting peptide structures using NMR
                                  data and deterministic global
                                  optimization . . . . . . . . . . . . . . 1354--1370
             Anita H. Lewin and   
       Jennifer B. Sorensen and   
            John A. Dustman and   
               J. Phillip Bowen   Computational methods for conformational
                                  analysis of unsymmetrical 1,3-diamines:
                                  3-aminotropanes  . . . . . . . . . . . . 1371--1378
          Gilles Tiraboschi and   
      Bernard-Pierre Roques and   
                    Nohad Gresh   Joint quantum chemical and polarizable
                                  molecular mechanics investigation of
                                  formate complexes with penta- and
                                  hexahydrated Zn$^{2+}$: Comparison
                                  between energetics of model bidentate,
                                  monodentate, and through-water Zn$^{2+}$
                                  binding modes and evaluation of
                                  nonadditivity effects  . . . . . . . . . 1379--1390
                Eliseo Ruiz and   
                  Joan Cano and   
           Santiago Alvarez and   
                   Pere Alemany   Broken symmetry approach to calculation
                                  of exchange coupling constants for
                                  homobinuclear and heterobinuclear
                                  transition metal complexes . . . . . . . 1391--1400
       Jesús Pitarch and   
    Juan-Luis Pascual-Ahuir and   
           Estanislao Silla and   
Iñaki Tuñón and   
    Manuel F. Ruiz-López   Modeling $\beta$-lactam interactions in
                                  aqueous solution through combined
                                  quantum mechanics--molecular mechanics
                                  methods  . . . . . . . . . . . . . . . . 1401--1411
    Santiago Melchor Ferrer and   
             Jose Molina Molina   Theoretical calculations on
                                  C$_{30}$H$_{12}$ bowl-shaped
                                  hydrocarbons: NMR shielding constants,
                                  stability, and aromaticity . . . . . . . 1412--1421
         Marta Forés and   
               Ludwik Adamowicz   A CASSCF-CASPT2 study of the
                                  excited-state intramolecular proton
                                  transfer reaction in 1-amino-3-propenal
                                  using different active spaces  . . . . . 1422--1431
            R. López and   
          E. Del Río and   
      M. I. Menéndez and   
                    T. L. Sordo   Ab initio study of the reaction of
                                  CHO$^+$ with H$_2$O and NH$_3$ . . . . . 1432--1443
        Ana M. Graña and   
            Ricardo A. Mosquera   Atomic and bond properties in
                                  functionalized esters and amides . . . . 1444--1454

Journal of Computational Chemistry
Volume 20, Number 14, November 15, 1999

               Thomas Huber and   
                Andrew E. Torda   Protein sequence threading, the
                                  alignment problem, and a two-step
                                  strategy . . . . . . . . . . . . . . . . 1455--1467
            Dean M. Philipp and   
            Richard A. Friesner   Mixed ab initio QM/MM modeling using
                                  frozen orbitals and tests with alanine
                                  dipeptide and tetrapeptide . . . . . . . 1468--1494
              Bruce L. Bush and   
       Christopher I. Bayly and   
              Thomas A. Halgren   Consensus bond-charge increments fitted
                                  to electrostatic potential or field of
                                  many compounds: Application to MMFF94
                                  training set . . . . . . . . . . . . . . 1495--1516
                Rosa Llusar and   
     Armando Beltrán and   
         Juan Andrés and   
      Stéphane Noury and   
                  Bernard Silvi   Topological analysis of electron density
                                  in depleted homopolar chemical bonds . . 1517--1526
              K. W. Foreman and   
             A. T. Phillips and   
                J. B. Rosen and   
                     K. A. Dill   Comparing search strategies for finding
                                  global optima on energy landscapes . . . 1527--1532
               Marco Scarsi and   
                Amedeo Caflisch   Comment on the validation of continuum
                                  electrostatics models  . . . . . . . . . 1533--1536
              H. L. Kennedy and   
                        Y. Zhao   Use of STOs in Hartree--Fock
                                  calculations: Error analysis and
                                  variance-minimized pseudospectral method 1537--1548
             Jessica Bartol and   
                Peter Comba and   
             Michael Melter and   
                    Marc Zimmer   Conformational searching of transition
                                  metal compounds  . . . . . . . . . . . . 1549--1558
               P. Stampfuss and   
                  W. Wenzel and   
                      H. Keiter   The parallel implementation of
                                  configuration-selecting multireference
                                  configuration interaction method . . . . 1559--1570
                      D. Genest   Correlated motions analysis from
                                  molecular dynamics trajectories:
                                  Statistical accuracy on the
                                  determination of canonical correlation
                                  coefficients . . . . . . . . . . . . . . 1571--1576
              Gordon M. Crippen   VRI: 3D QSAR at variable resolution  . . 1577--1585
                 James E. Boggs   Guidelines for presentation of
                                  methodological choices in the
                                  publication of computational results: Ab
                                  initio electronic structure calculations 1587--1590
           Douglas J. Raber and   
                 Wayne C. Guida   Guidelines for publication of research
                                  results from force-field calculations    1591--1592

Journal of Computational Chemistry
Volume 20, Number 15, November 30, 1999

              Jenn-Huei Lii and   
                  Buyong Ma and   
             Norman L. Allinger   Importance of selecting proper basis set
                                  in quantum mechanical studies of
                                  potential energy surfaces of
                                  carbohydrates  . . . . . . . . . . . . . 1593--1603
         Heiko Schäfer and   
   Wilfred F. Van Gunsteren and   
                   Alan E. Mark   Estimating relative free energies from a
                                  single ensemble: Hydration free energies 1604--1617
             Robert W. Harrison   Integrating quantum and molecular
                                  mechanics  . . . . . . . . . . . . . . . 1618--1633
          Jeffrey W. Godden and   
        Florence L. Stahura and   
           Jürgen Bajorath   Statistical analysis of computational
                                  docking of large compound data bases to
                                  distinct protein binding sites . . . . . 1634--1643
               Serge Crouzy and   
        Jerôme Baudry and   
            Jeremy C. Smith and   
                 Beno\^\it Roux   Efficient calculation of two-dimensional
                                  adiabatic and free energy maps:
                                  Application to the isomerization of the
                                  C13 C14 and C15 N16 bonds in the retinal
                                  of bacteriorhodopsin . . . . . . . . . . 1644--1658
               Canan Baysal and   
               Hagai Meirovitch   Efficiency of simulated annealing for
                                  peptides with increasing geometrical
                                  restrictions . . . . . . . . . . . . . . 1659--1670
István Kolossváry and   
                 Wayne C. Guida   Low-mode conformational search
                                  elucidated: Application to
                                  C$_{39}$H$_{80}$ and flexible docking of
                                  9-deazaguanine inhibitors into PNP . . . 1671--1684

Journal of Computational Chemistry
Volume 20, Number 16, December, 1999

              Laura Masgrau and   
\`Angels González-Lafont and   
           José M. Lluch   Effect of a complex formation on the
                                  calculated low-pressure rate constant of
                                  a bimolecular gas-phase reaction
                                  governed by tunneling  . . . . . . . . . 1685--1692
   Christian Silvio Pomelli and   
              Jacopo Tomasi and   
             Maurizio Cossi and   
                Vincenzo Barone   Effective generation of molecular
                                  cavities in polarizable continuum model
                                  by DefPol procedure  . . . . . . . . . . 1693--1701
            Ming-Jing Hwang and   
               Pei-Ying Chu and   
              Jye-Chan Chen and   
                       Ito Chao   Conformational analysis of three
                                  pyrophosphate model species:
                                  Diphosphate, methyl diphosphate, and
                                  triphosphate . . . . . . . . . . . . . . 1702--1715
          R. G. Della Valle and   
                 L. Halonen and   
                      E. Venuti   Molecular anharmonicity: a
                                  computer-aided treatment . . . . . . . . 1716--1730
                 Thomas L. Beck   Multigrid high-order mesh refinement
                                  techniques for composite grid
                                  electrostatics calculations  . . . . . . 1731--1739
            David J. Diller and   
   Christophe L. M. J. Verlinde   A critical evaluation of several global
                                  optimization algorithms for the purpose
                                  of molecular docking . . . . . . . . . . 1740--1751
                   Bernd Hartke   Global cluster geometry optimization by
                                  a phenotype algorithm with Niches:
                                  Location of elusive minima, and
                                  low-order scaling with cluster size  . . 1752--1759
           Wilhelm Huisinga and   
             Christoph Best and   
            Rainer Roitzsch and   
      Christof Schütte and   
                   Frank Cordes   From simulation data to conformational
                                  ensembles: Structure and dynamics-based
                                  methods  . . . . . . . . . . . . . . . . 1760--1774


Journal of Computational Chemistry
Volume 21, Number 2, January 30, 2000

        Timothy R. Forester and   
                  William Smith   Erratum: SHAKE, rattle, and roll:
                                  Efficient constraint algorithms for
                                  linked rigid bodies  . . . . . . . . . . 157--157


Journal of Computational Chemistry
Volume 36, Number 30, November 15, 2015

                      Anonymous   Erratum to Csonka, G. I., Nguyen, N. A.,
                                  & Kolossváry, I. (1997). Simple tests for
                                  density functional methods. Journal of
                                  Computational Chemistry, 18 (12),
                                  1534--1545. (DOI:
                                  \url10.1002/(SICI)1096-987X(199709)18:12<1534::AID-JCC10>3.0.CO;2-K) 2270--2270