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Detection of cavities in a set of interpenetrating spheres

par Alard, Philippe ;Wodak, Shoshana
Référence Journal of computational chemistry, 12, 8, page (918-922)
Publication Publié, 1991

Article révisé par les pairs

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Résumé :

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. Copyright © 1991 John Wiley & Sons, Inc.