Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems

Abstract Noncovalent interactions are predominantly electrostatic in nature. It follows that an effective tool for their investigation and elucidation is the electrostatic potential on the molecular surface. We have shown that a variety of condensed phase macroscopic properties can be expressed quantitatively in terms of certain site‐specific and global statistical quantities that characterize the overall pattern of the surface potential. We are now extending this approach to interactions in biological systems. Several applications will be discussed, including initial qualitative studies of dioxins, a series of anticonvulsants and some tetracyclines, the nucleotide bases, and a recent quantitative treatment of the anti‐HIV activities of three groups of reverse transcriptase inhibitors. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001