PARAMETRIZATION OF MOLECULAR MECHANICS CALCULATIONS FOR THE ACCURATE DESCRIPTION OF HYDROGEN-BONDING INTERACTIONS

被引：18

作者：

DAMEWOOD, JR ^{[1
]}

KUMPF, RA ^{[1
]}

MUHLBAUER, WCF ^{[1
]}

URBAN, JJ ^{[1
]}

EKSTEROWICZ, JE ^{[1
]}

机构：

[1] UNIV DELAWARE,DEPT CHEM & BIOCHEM,NEWARK,DE 19716

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 17期

关键词：

D O I：

10.1021/j100380a019

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new method for the parametrization of molecular mechanics force fields for the accurate calculation of hydrogen-bonded structures and energies is presented. The method is general, and applicable to a wide variety of force fields. Applications using the programs AMBER(3.0) and MM2(85) are presented and compared to both high-level ab initio calculations and results from MM2(87). © 1990 American Chemical Society.

引用

页码：6619 / 6626

页数：8

共 69 条

[1]

ALLINGER NL, 1980, ISRAEL J CHEM, V20, P51

[2] HYDROGEN-BONDING IN MM2 [J].