STATISTICALLY-BASED INTERACTION INDEXES DERIVED FROM MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS - A GENERAL INTERACTION PROPERTIES FUNCTION(GIPF)

A number of physical properties determined primarily by non-covalent i nteractions can be expressed quantitatively in terms of molecular surf ace area plus three statistically-based quantities obtained from the s urface electrostatic potential: II, a measure of local polarity; sigma (tot)2, which indicates the variability of the potential on the surfac e; upsilon, a measure of the balance between positive and negative reg ions. In the applications discussed, these quantities and the area are obtained through ab initio computations. The various specific relatio nships can be summarized through a general interaction properties func tion (GIPF), property = f(area, PI, sigma(tot)2, upsilon), the functio nal form of which depends upon the property of interest.