✦ LIBER ✦

Shape characterization of some molecular model surfaces

✍ Scribed by Gustavo A. Arteca; Paul G. Mezey

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 980 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090513

No coin nor oath required. For personal study only.

✦ Synopsis

An algebraic method is proposed to represent and to characterize in a concise way the shape of an arbitrarily asymmetrical surface composed from spherical pieces. These surfaces include, among others, the well-known van der Waals surfaces. The procedure is based on the computation of a hierarchy of homology groups ("shape groups") of algebraic topology, for a family of objects defined by the original surface. The technique uses the same input information as that necessary to produce a graphical display of the molecular surface. However, the actual figure is not necessary for the computation of the shape groups. Only a classification of the points on the surface, according to their position with respect to the intersection of two or more spheres, is needed. The result is a purely algebraic characterization that can be obtained and stored by a computer, and that may prove to be useful when comparing shapes of different molecules. Illustrative examples are provided for different molecules, as well as for different conformations of the same molecule.

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