The Molecular Mechanics of Quantized Valence Bonds

被引：24

作者：

Box, VGS

机构：

[1] Department of Chemistry, City College of C.U.N.Y., New York

来源：

JOURNAL OF MOLECULAR MODELING | 1997年 / 3卷 / 03期

关键词：

molecular mechanics; force field; lone pair interactions; VSEPR; anomeric effect;

D O I：

10.1007/s008940050026

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A new force field, Quantized Valence Bonds' Molecular Mechanics (QVBMM) has been included in the molecular modeling program STR3DLEXE. The QVBMM force field successfully embraces and implements all of the pivotal concepts in VSEPR theory and uniquely integrates lone pairs into molecular mechanics. QVBMM facilitates a detailed analysis of the stereo-electronic effects that contribute to the structural and conformational preferences of organic molecules in their ground states, including those molecules that possess the common heteroatoms. The design, parameterization and application of the force field to a few representative molecules is discussed. The anomeric effect is also briefly examined.

引用

页码：124 / 141

页数：18