Sl. Price, APPLICATIONS OF REALISTIC ELECTROSTATIC MODELING TO MOLECULES IN COMPLEXES, SOLIDS AND PROTEINS, Journal of the Chemical Society. Faraday transactions, 92(17), 1996, pp. 2997-3008
Citations number
95
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
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.