IMPROVEMENTS TO THE DISTANCE GEOMETRY ALGORITHM FOR CONFORMATIONAL SAMPLING OF CYCLIC STRUCTURES

被引：26

作者：

PEISHOFF, CE

DIXON, JS

机构：

[1] Department of Physical and Structural Chemistry, SmithKline Beecham Pharmaceuticals, King of Prussia, Pennsylvania, 19406

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 05期

关键词：

D O I：

10.1002/jcc.540130505

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Modifications to the distance geometry algorithm as embodied in the program DGEOM have been made to improve sampling capabilities. Specifically, torsion angle sampling replaces distance sampling for 1,4 atomic relationships and correlated distance sampling is disabled. The effects of these modifications are illustrated by comparing the different sets of conformations produced for butane. In addition, these changes are shown to increase the conformational sampling of two medium-sized rings, cycloheptadecane and caprylolactam. The current results for these molecules are compared to those of other conformational searching methods.

引用

页码：565 / 569

页数：5

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