On characterization of molecular surfaces

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

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