New Computational Models for Electrostatics of Macromolecules in Solvents

Abstract

Electrostatic fields of macromolecules (e.g., protein molecules) in solvents are often described by the Poisson-Boltzmann equation. This paper introduces two substantial amendments to the electrostatic model: first, the effective dielectric permittivity of the aqueous solvent layer on the molecular surface is drastically different from its bulk value of ~80 and, second, the recently developed flexible local approximation methods produce different schemes with much higher accuracy than the classical ones