Molecular Recognition via Electrostatic Potential Topography

摘要: The chapter focuses on molecular recognition via electrostatic potential. A sound knowledge of structure-and energy-related information is available from the experimental and computational studies mentioned in chapter. variety theoretical models have been developed forunderstanding weak intermolecular interactions. latter are predominantly character based properties interacting molecules long-range forces operative between them. Four such rules/models discussed this chapter: those because Legon Millen, Buckingham Fowler, Dykstra Alhambra, Luque Orozco. discusses topography scalar fields, electron density, In chapter, potentials (MESP) used as a predictive tool for obtaining interaction parameters. graphics illustrations present work generated employing PC-based package UNIVIS. MESP driven atomic charges obtained using GRID program. All calculations performed an HP-9000/715 Apollo workstation PC-486. topographical features represented by corresponding ball-and-stick model.