STATISTICAL-ANALYSIS OF THE MOLECULAR-SURFACE ELECTROSTATIC POTENTIAL- AN APPROACH TO DESCRIBING NONCOVALENT INTERACTIONS IN CONDENSED PHASES

We discuss various means of characterizing the pattern of the electros tatic potential on a molecular surface. These include determination of the most positive and most negative values of the potential, its aver age deviation, and its variance. The latter, in conjunction with a mea sure of the degree of balance between the contributions from the posit ive and negative regions, has proven to be particularly useful in deve loping analytical representations of condensed phase properties that d epend upon noncovalent interactions. Some applications are briefly rev iewed. (C) 1998 Elsevier Science B.V.