Statistical analysis of the molecular surface electrostatic potential: an approach to describing noncovalent interactions in condensed phases

Abstract We discuss various means of characterizing the pattern of the electrostatic potential on a molecular surface. These include determination of the most positive and most negative values of the potential, its average deviation, and its variance. The latter, in conjunction with a measure of the degree of balance between the contributions from the positive and negative regions, has proven to be particularly useful in developing analytical representations of condensed phase properties that depend upon noncovalent interactions. Some applications are briefly reviewed.