DIRECTIONAL HYDROGEN-BONDING IN THE MM3 FORCE-FIELD .1.

被引：87

作者：

LII, JH ^{[1
]}

ALLINGER, NL ^{[1
]}

机构：

[1] UNIV GEORGIA, DEPT CHEM, COMPUTAT CTR MOLEC STRUCT & DESIGN, ATHENS, GA 30602 USA

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 1994年 / 7卷 / 11期

关键词：

D O I：

10.1002/poc.610071103

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The MM3 molecular mechanics program calculates a fair representation of hydrogen bonding interactions, but to improve the MM3 hydrogen bond potential, a directional term has been added to the hydrogen bonding function. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential functions from ab initio, the original MM3, the current MM3(92) force field and the reoptimized MM3 force field MM3(94) for a variety of C,N,O systems are described.

引用

页码：591 / 609

页数：19

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