New Computational Models for Electrostatics of Macromolecules in Solvents

Electrostatic fields of macromolecules (e.g. protein molecules) in solvents are often described by the Poisson-Boltzmann equation. The paper introduces two substantial amendments to the electrostatic model: first, the effective dielectric constant of the solvent in a thin layer near the molecule is drastically different (~6) from its bulk value of ~80; second, the recently developed flexible local approximation methods (FLAME) produce difference schemes with much higher accuracy than the classical ones