DETECTION OF CAVITIES IN A SET OF INTERPENETRATING SPHERES

被引：33

作者：

ALARD, P ^{[1
]}

WODAK, SJ ^{[1
]}

机构：

[1] UNIV LIBRE BRUXELLES,UNITE CONFORMAT MACROMOLEC BIOL,B-1050 BRUSSELS,BELGIUM

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 08期

关键词：

D O I：

10.1002/jcc.540120803

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A general topological procedure is described that is able to detect cavities of all shapes and sizes in a system of interpenetrating spheres. The procedure is coupled to an analytic algorithm for computing surface areas and volumes, but as such, involves only logical operations and is therefore not subject to numerical imprecision. Its application to the identification of internal cavities in molecular systems is illustrated.

引用

页码：918 / 922

页数：5

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