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On characterization of molecular surfaces
Author(s) -
Randić Milan,
Krilov Goran
Publication year - 1997
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(1997)65:6<1065::aid-qua5>3.0.co;2-t
Subject(s) - characterization (materials science) , surface (topology) , volume (thermodynamics) , molecular dynamics , molecule , chemistry , set (abstract data type) , computational chemistry , statistical physics , mathematics , physics , thermodynamics , materials science , geometry , nanotechnology , computer science , organic chemistry , programming language
We consider the problem of quantitative characterization of the molecular surface. We start with a set of matrices, the elements of which give interatomic separation and higher powers of the separations. Averaged row sums of individual matrices suitably normalized give molecular profiles. The problem that we consider is how to generalize this approach to 2‐dimensional and 3‐dimensional objects. By using a large number of random points distributed over the molecular surface or molecular volume, respectively, we arrive at matrices from which one can extract invariants that offer a good characterization of the molecular surface and the molecular volume. It is suggested that the ratio V / S , where V and S are components of the volume and surface profile for a molecule, respectively, represents a novel shape index. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 1065–1076, 1997