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Polyhedral shapes of functional group distributions in biomolecules and related similarity measures

✍ Scribed by Paul G. Mezey; Kenichi Fukui; Shigeru Arimoto; Keith Taylor

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 149 KB
Volume: 66
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)66:1<99::aid-qua8>3.0.co;2-v

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✦ Synopsis

The distribution of the essential functional groups within biomolecules is described by a series of polyhedral models. As a function of a threshold of the electronic density of the biomolecule, the combinatorial types of these polyhedra are threshold-dependent within each series, resulting in a characteristic sequence of combinatorial types for each biomolecule. A comparison of combinatorial types is the basis for the introduction of new measures of shape similarity and shape complementarity between biomolecules.

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Polyhedral models of the distribution of the essential functional groups (the EFG polyhedra) within biomolecules provide simple tools for the study of small deformations affecting the mutual positioning of functional groups. In general, the relative locations of various functional groups may have an