Efficient algorithm for conformational search of macrocyclic molecules

被引：0

作者：

Wang, CS

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1997年 / 18卷 / 02期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new algorithm, complementarity, is developed for conformational search of macrocyclic molecules. The algorithm scans a large number of candidate conformations and energy-minimizes only the promising ones. These candidates can be generated by two operators that construct new conformations from known minima. The candidates have similar bonded-interaction energy as the known minima and possibly lower nonbonded interaction energy. This algorithm is 9 to 11 times faster than the existing methods when tested on two large rings, cycloheptadecane and rifamycin SV. (C) 1997 by John Wiley & Sons, Inc.

引用

页码：277 / 289

页数：13

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