Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

Macroscopic condensed phase properties that depend upon noncovalent interactions can be expressed analytically, to good accuracy, in terms of a small subset of a group of statistically-defined quantities that characterize molecular surface electrostatic potentials. The objectives are not only to develop predictive capabilities for the various properties, but as well to gain insight into the factors governing the interactions. The overall procedure is summarized conceptually in terms of a general interaction properties function (GIPF). The statistical analysis of surface potentials also provides an effective basis for designing and evaluating molecules having specific types of interactive behavior. An overview of the general approach is presented, and a number of examples of various applications are discussed. (C) 2001 Elsevier Science B.V. All rights reserved.