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Model-based conformational clustering of ring molecules

✍ Scribed by Mathieu Kessler; María C. Bueso; José Pérez

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
244 KB
Volume
21
Category
Article
ISSN
0886-9383

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✦ Synopsis

Abstract

In this paper we address the problem of classifying the conformations of m‐membered rings using experimental observations obtained by crystal structure analysis. After formulating a model for the data generation mechanism that is based on a multidimensional mixture model and takes into account the symmetry of the data, we suggest an algorithm, based on the mclust algorithm introduced by Raftery et al. to perform the conformational classification of the crystal structures. The method is illustrated on a simulated data set and on real data corresponding to cyclooctane and related structures. Copyright © 2007 John Wiley & Sons, Ltd.

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