How to develop force fields: An account of the emergence of potential energy functions for saccharides

被引：11

作者：

Rasmussen, K

机构：

[1] Chem. Dept. Tech. Univ. of Denmark

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 395卷

关键词：

force field; saccharides; optimization; conformation;

D O I：

10.1016/S0166-1280(96)04659-3

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：

An account is given of the development of force fields for saccharides starting with the hand-fitting of parameters prior to 1985 and leading through series of optimizations. An attempt is made to pass on the accumulated know-how. The latest results can reproduce rotational barriers and the exo-anomeric effect without resort to extra potential energy terms. An amalgamated set of optimized parameters is given for alkanes, ethers and ketones. (C) 1997 Elsevier Science B.V.

引用

页码：91 / 106

页数：16

共 49 条

[1] MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR HYDROCARBONS .1. [J].