Multipole-based calculation of the polarization energy

Abstract

A novel method for calculating the polarization energy of a biomolecular complex is developed. It is based on direct calculation of the interaction between the unperturbed charge distribution of one molecule and the perturbed charge distribution of the other. This "multipole-based polarization energy" is shown to include charge transfer. The method can alternatively incorporate Gaussian multipoles in place of the usual distributed point multipoles. This definition of the polarization energy is also used as the basis of a partitioning scheme for the total supermolecule interaction energy. Results are presented for the formamide/formaldehyde complex.