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.
- Finite-difference (FD) schemes
- Flexible local approximation
- Poisson-Boltzmann equation (PBE)
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Electrical and Electronic Engineering