ON THE USE OF ELECTROSTATIC POTENTIAL DERIVED CHARGES IN MOLECULAR MECHANICS FORCE-FIELDS - THE RELATIVE SOLVATION FREE-ENERGY OF CIS-N-METHYL-ACETAMIDE AND TRANS-N-METHYL-ACETAMIDE

被引：114

作者：

CIEPLAK, P

KOLLMAN, P

机构：

[1] UNIV CALIF SAN FRANCISCO,DEPT PHARMACEUT CHEM,SAN FRANCISCO,CA 94143

[2] UNIV WARSAW,DEPT CHEM,PL-00325 WARSAW,POLAND

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 10期

关键词：

D O I：

10.1002/jcc.540121010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We have carried out free energy perturbation calculations on the relative solvation free energy of cis- and trans-N-methyl-acetamide (NMA). Experimentally, the solvation free energy difference has been found to be near zero. Using 6-31G* ab initio electrostatic potential derived charges for both the cis and trans conformations, we calculate a solvation free energy difference of 0.1 +/- 0.1 kcal/mol. Using the 6-31G* charges derived for the trans conformation for both the cis and trans models leads to a solvation free energy difference of 0.9 +/- 0.1 kcal/mol, compared to the value of 22 kcal/mol determined for the OPLS model for trans-NMA.

引用

页码：1232 / 1236

页数：5

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