Development of polarizable Gaussian multipole model

Abstract

Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules. It is known that widely used point-charge models cannot capture subtle multibody effects and molecular polarization anisotropicity. Recently emerged point multipole models, in the meantime, face a so-called “polarization catastrophe” difficulty that requires artificial truncation and omission of important short-range interactions.