APPLICATIONS OF REALISTIC ELECTROSTATIC MODELING TO MOLECULES IN COMPLEXES, SOLIDS AND PROTEINS

The forces between molecules reflect their charge distributions, and t hus the ab initio wavefunctions of the isolated molecules can be used to predict the intermolecular potential. The electrostatic forces can be readily represented by sets of atomic multipoles, and such distribu ted multipole models have been widely used for accurate studies of the electrostatic interactions of organic molecules. These models automat ically incorporate the effects of lone pair and pi electron density, s hort range inductive and other environmental effects on the intermolec ular interactions, in a way that corresponds to chemical intuition. St udies using these realistic electrostatic models have provided many in sights into the structures of van der Waals complexes, molecular cryst al structures and protein-ligand interactions, as well as pointing the way forward to reliable model intermolecular potentials for future si mulation studies.