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BibTeX entry
@Article{Cieplak:1991:UEP,
author = "Piotr Cieplak and Peter Kollman",
title = "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",
journal = j-J-COMPUT-CHEM,
volume = "12",
number = "10",
pages = "1232--1236",
month = dec,
year = "1991",
CODEN = "JCCHDD",
DOI = "https://doi.org/10.1002/jcc.540121010",
ISSN = "0192-8651 (print), 1096-987X (electronic)",
ISSN-L = "0192-8651",
bibdate = "Thu Nov 29 14:54:16 MST 2012",
bibsource = "http://www.interscience.wiley.com/jpages/0192-8651;
http://www.math.utah.edu/pub/tex/bib/jcomputchem1990.bib",
acknowledgement = ack-nhfb,
fjournal = "Journal of Computational Chemistry",
journal-URL = "http://www.interscience.wiley.com/jpages/0192-8651",
onlinedate = "7 Sep 2004",
}
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- $N$,
11(2)205,
11(4)524,
11(5)573,
12(2)147,
12(7)829,
15(12)1429,
18(1)126,
18(5)694,
19(14)1567
- charge,
11(2)159,
11(3)297,
11(3)346,
11(4)431,
11(8)909,
11(8)978,
12(1)36,
12(2)220,
12(3)369,
12(8)913,
12(8)981,
12(10)1187,
13(1)66,
13(3)318,
13(3)371,
13(4)492,
13(5)622,
13(6)749,
13(7)883,
13(8)979,
13(8)990,
14(3)353,
14(5)503,
14(6)680,
14(7)858,
14(8)970,
14(9)1036,
14(10)1240,
14(12)1460,
14(12)1482,
14(12)1504,
15(2)200,
15(3)313,
15(5)524,
15(5)553,
15(6)644,
15(7)719,
15(10)1064,
15(10)1139,
16(1)20,
16(2)133,
16(2)154,
16(6)777,
16(8)937,
16(8)1011,
16(11)1357,
16(12)1449,
16(12)1483,
17(1)1,
17(1)87,
17(3)367,
17(14)1633,
17(15)1757,
18(2)268,
18(4)522,
18(5)677,
18(6)744,
18(7)955,
19(1)60,
19(4)377,
19(7)769,
19(8)833,
19(13)1456,
19(14)1584,
20(3)365,
20(5)473,
20(5)483,
20(5)499,
20(6)579,
20(7)704,
20(9)928,
20(10)1060
- Cieplak, Piotr,
16(2)243,
16(11)1357
- cis,
20(9)911
- derived,
11(2)159,
11(4)431,
12(4)505,
12(5)527,
12(8)913,
13(3)329,
13(5)622,
13(6)749,
14(2)155,
14(12)1504,
15(2)200,
17(1)1,
17(2)226,
18(7)955,
20(5)499,
20(7)713
- electrostatic,
11(1)112,
11(2)159,
11(3)297,
11(3)346,
11(3)361,
11(3)401,
11(4)416,
11(6)734,
11(8)909,
11(9)1038,
11(9)1080,
12(1)1,
12(4)469,
12(5)575,
12(6)705,
12(8)959,
12(10)1187,
13(5)622,
13(6)749,
13(6)768,
13(7)842,
13(7)883,
13(8)979,
14(2)161,
14(3)253,
14(3)353,
14(4)484,
14(5)503,
14(5)530,
14(7)799,
14(7)858,
14(8)922,
14(8)928,
14(9)1036,
14(9)1101,
15(1)12,
15(1)28,
15(2)200,
15(10)1064,
15(11)1187,
16(3)370,
16(5)628,
16(6)777,
16(7)791,
16(7)898,
16(8)1027,
16(9)1081,
16(12)1483,
17(1)87,
17(3)350,
17(3)358,
17(3)367,
17(5)520,
17(7)790,
17(7)864,
17(8)976,
17(8)1033,
17(10)1229,
17(10)1258,
17(11)1296,
17(14)1587,
18(2)268,
18(3)301,
18(3)313,
18(4)569,
18(5)660,
18(5)677,
18(6)744,
18(7)955,
18(8)980,
18(13)1682,
18(14)1729,
18(15)1848,
19(4)377,
19(7)754,
19(13)1456,
20(3)322,
20(5)483,
20(5)499,
20(6)579,
20(14)1495,
20(14)1533,
20(16)1731
- field,
11(3)351,
11(5)548,
11(5)560,
11(5)623,
11(5)654,
11(6)734,
11(7)819,
11(7)848,
11(10)1125,
12(1)78,
12(2)186,
12(3)385,
12(6)731,
12(7)844,
12(8)934,
13(2)229,
13(3)257,
13(6)675,
13(7)830,
13(7)888,
13(10)1234,
14(1)45,
14(2)237,
14(2)246,
14(3)263,
14(3)353,
14(6)680,
14(8)928,
14(9)1066,
14(11)1281,
15(1)90,
15(2)162,
15(3)251,
15(3)269,
15(4)405,
15(4)455,
15(7)684,
15(7)752,
15(9)1019,
15(11)1254,
16(1)37,
16(1)56,
16(2)188,
16(3)378,
16(4)449,
16(5)595,
16(5)610,
16(7)856,
16(7)883,
16(8)937,
16(8)973,
16(10)1291,
16(11)1445,
17(1)124,
17(4)450,
17(5)490,
17(5)520,
17(5)553,
17(5)587,
17(5)616,
17(5)642,
17(8)1068,
17(11)1296,
17(12)1406,
17(13)1541,
17(14)1645,
18(2)211,
18(2)221,
18(3)351,
18(4)449,
18(4)533,
18(7)849,
18(7)874,
18(8)1043,
18(11)1371,
18(13)1664,
18(16)1955,
18(16)2093,
19(2)250,
19(3)259,
19(4)430,
19(5)535,
19(7)754,
19(7)769,
19(9)1001,
19(13)1515,
19(16)1887,
19(16)1899,
20(4)455,
20(5)531,
20(7)704,
20(7)730,
20(8)799,
20(10)1009,
20(14)1495
- force,
11(3)351,
11(3)401,
11(5)560,
11(5)623,
11(5)654,
11(6)734,
11(7)819,
11(7)848,
11(10)1125,
12(1)78,
12(1)91,
12(2)186,
12(3)385,
12(4)469,
12(5)575,
12(6)664,
12(6)731,
12(6)761,
12(7)844,
12(8)934,
13(3)257,
13(5)585,
13(7)888,
13(9)1098,
13(9)1142,
14(1)45,
14(3)263,
14(3)353,
14(6)728,
14(6)751,
14(9)1066,
14(11)1281,
15(2)162,
15(3)251,
15(4)405,
15(4)455,
15(7)667,
15(7)684,
15(7)752,
15(9)1019,
15(11)1254,
15(11)1291,
16(1)56,
16(2)188,
16(5)527,
16(5)595,
16(5)610,
16(7)883,
16(8)923,
16(8)937,
16(8)973,
16(9)1120,
16(9)1131,
17(4)450,
17(5)490,
17(5)520,
17(5)553,
17(5)587,
17(5)616,
17(5)642,
17(8)1068,
17(9)1112,
17(12)1406,
17(13)1541,
18(2)211,
18(2)221,
18(3)351,
18(4)449,
18(4)533,
18(7)849,
18(7)874,
18(8)1043,
18(11)1371,
18(13)1656,
18(13)1664,
18(14)1750,
18(16)1955,
18(16)2050,
18(16)2093,
19(3)259,
19(4)430,
19(5)535,
19(7)754,
19(7)769,
19(9)1001,
19(10)1187,
19(13)1515,
20(4)455,
20(5)531,
20(7)704,
20(7)730,
20(8)799,
20(10)1009,
20(11)1165,
20(11)1177
- free,
11(1)76,
11(4)511,
11(8)994,
12(1)42,
12(2)271,
12(7)899,
12(10)1165,
13(3)362,
13(4)429,
13(5)541,
13(5)651,
13(5)667,
13(9)1057,
14(5)620,
14(10)1240,
14(12)1498,
15(1)105,
15(2)149,
15(3)333,
15(3)351,
15(7)704,
15(11)1241,
16(3)370,
16(9)1131,
16(11)1420,
16(12)1513,
17(2)148,
17(3)273,
17(9)1112,
17(9)1156,
17(14)1587,
17(15)1726,
18(4)449,
18(7)902,
18(10)1320,
19(7)769,
19(8)977,
19(11)1229,
19(11)1278,
19(13)1494,
19(14)1639,
19(15)1724,
19(15)1736,
19(16)1853,
20(5)499,
20(8)749,
20(8)877,
20(10)1018,
20(10)1028,
20(15)1604,
20(15)1644
- mechanics,
11(3)326,
11(4)440,
11(6)734,
11(7)848,
11(7)868,
11(8)952,
11(9)1061,
11(9)1087,
12(1)78,
12(2)200,
12(3)310,
12(3)385,
12(4)427,
12(5)575,
12(5)620,
12(7)839,
12(7)872,
12(7)880,
12(8)943,
12(8)994,
13(1)57,
13(4)408,
13(4)525,
13(5)541,
13(5)633,
13(7)851,
13(8)971,
13(9)1125,
13(9)1138,
13(9)1142,
14(3)353,
14(4)379,
14(4)455,
14(6)655,
14(7)755,
14(8)881,
14(8)977,
15(2)190,
15(3)283,
15(3)333,
15(8)866,
15(10)1105,
15(11)1228,
15(11)1254,
15(12)1321,
15(12)1446,
16(1)1,
16(5)620,
16(7)856,
16(9)1131,
16(9)1170,
16(10)1250,
17(1)19,
17(2)156,
17(4)396,
17(4)429,
17(5)669,
17(5)695,
17(5)730,
17(5)747,
17(8)1013,
17(9)1132,
17(11)1328,
17(12)1395,
17(12)1481,
17(13)1564,
18(2)221,
18(2)254,
18(4)449,
18(5)712,
18(8)1056,
18(9)1211,
18(11)1371,
18(12)1496,
18(12)1523,
18(13)1632,
18(14)1804,
18(15)1827,
19(1)71,
19(5)512,
19(7)754,
19(10)1146,
19(10)1167,
19(12)1370,
19(12)1387,
19(12)1402,
20(6)604,
20(10)1028,
20(10)1067,
20(13)1379,
20(13)1401,
20(15)1618
- relative,
13(2)177,
13(4)468,
14(6)685,
15(7)704,
16(2)243,
16(4)465,
16(12)1483,
16(12)1513,
17(1)42,
17(15)1771,
19(10)1111,
20(10)1018,
20(15)1604
- solvation,
12(7)784,
13(2)115,
13(2)199,
13(9)1089,
15(2)149,
15(3)333,
15(6)633,
16(1)1,
16(3)385,
16(4)422,
16(9)1164,
16(12)1449,
17(3)273,
17(12)1444,
18(1)1,
18(1)115,
18(6)723,
18(12)1440,
19(3)290,
19(7)769,
19(8)833,
19(13)1482,
19(13)1494,
19(15)1724,
19(15)1758,
20(4)428,
20(10)1018,
20(10)1028
- use,
11(3)314,
11(3)382,
11(5)654,
11(8)909,
11(10)1147,
12(3)402,
12(6)731,
12(8)943,
14(1)30,
14(2)216,
14(3)349,
14(9)1042,
14(11)1364,
14(12)1553,
15(10)1139,
16(3)385,
16(12)1449,
17(10)1197,
17(12)1453,
18(1)115,
18(2)211,
18(2)240,
19(7)685,
19(11)1278,
19(15)1758,
19(16)1877,
20(9)911,
20(14)1537