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Polyhedral shapes of functional group distributions in biomolecules and related similarity measures
Author(s) -
Mezey Paul G.,
Fukui Kenichi,
Arimoto Shigeru,
Taylor Keith
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)66:1<99::aid-qua8>3.0.co;2-v
Subject(s) - biomolecule , complementarity (molecular biology) , similarity (geometry) , series (stratigraphy) , polyhedron , chemistry , biological system , combinatorics , mathematics , nanotechnology , computer science , materials science , artificial intelligence , biology , image (mathematics) , paleontology , genetics
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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66 : 99–105, 1998