Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)

A number of physical properties determined primarily by non-covalent interactions can be expressed quantitatively in terms of molecular surface area plus three statistically-based quantities obtained from the surface electrostatic potential: Π, a measure of local polarity; σ2tot, which indicates the variability of the potential on the surface; v, a measure of the balance between positive and negative regions. In the applications discussed, these quantities and the area are obtained through ab initio computations. The various specific relationships can be summarized through a general interaction properties function (GIPF), property = f(area, Π, σ2tot,v) the functional form of which depends upon the property of interest.