Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins

Abstract

The forces between molecules reflect their charge distributions, and thus 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 distributed multipole models have been widely used for accurate studies of the electrostatic interactions of organic molecules. These models automatically incorporate the effects of lone pair and π electron density, short range inductive and other environmental effects on the intermolecular interactions, in a way that corresponds to chemical intuition. Studies using these realistic electrostatic models have provided many insights into the structures of van der Waals complexes, molecular crystal structures and protein–ligand interactions, as well as pointing the way forward to reliable model intermolecular potentials for future simulation studies.