The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry

The effective fragment potential (EFP) method is described and its capabili ties illustrated using several applications, The original method, EFP1, was primarily developed to describe aqueous solvation, by representing Coulomb ic, induction and repulsive interactions via one-electron terms in the ab i nitio Hamiltonian. It is demonstrated, using water clusters, the Menshutkin reaction and the glycine neutral/zwitterion equilibrium, that agreement wi th both fully ab initio calculations and experiment are excellent. More rec ently, the model has been extended so that it can treat any solvent, as wel l as more difficult links across covalent bonds.