Molecular mechanics: theoretical basis, rules, scope and limits

被引：45

作者：

Boeyens, JCA

Comba, P

机构：

[1] Univ Witwatersrand, Dept Chem, ZA-2001 Johannesburg, South Africa

[2] Heidelberg Univ, Inst Anorgan Chem, D-69120 Heidelberg, Germany

来源：

COORDINATION CHEMISTRY REVIEWS | 2001年 / 212卷

关键词：

molecular mechanics; force field; strain energy; structure; molecular modeling;

D O I：

10.1016/S0010-8545(00)00353-2

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Molecular mechanics is a simple model, and it is based on a classical parameterization of non-classical effects for the computation of molecular structure. The basic concept of force field calculations is discussed and, based on the theoretical frame, the emerging scope and limits of the approach, and rules for the application, interpretation of the results and their communication are presented. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：3 / 10

页数：8

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[2]

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2-F