New Computational Models for Electrostatics of Macromolecules in Solvents

Author

Dai, Jianhua ; Tsukerman, Igor ; Rubinstein, Alexander ; Sherman, Simon

Author_Institution

Dept. of Electr. & Comput. Eng., Akron Univ., OH

Volume

43

Issue

4

fYear

2007

fDate

4/1/2007 12:00:00 AM

Firstpage

1217

Lastpage

1220

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

Keywords

Boltzmann equation; Poisson equation; approximation theory; electrostatics; macromolecules; permittivity; Poisson-Boltzmann equation; aqueous solvent layer; dielectric permittivity; electrostatic computational models; electrostatic fields; flexible local approximation methods; solvent macromolecules; Approximation methods; Computational modeling; Dielectrics; Electrostatics; Finite difference methods; Fires; Permittivity; Poisson equations; Proteins; Solvents; Electrostatics; Poisson–Boltzmann equation (PBE); finite-difference (FD) schemes; flexible local approximation; macromolecules; proteins;

fLanguage

English

Journal_Title

Magnetics, IEEE Transactions on

Publisher

ieee

ISSN

0018-9464

Type

jour

DOI

10.1109/TMAG.2006.890959

Filename

4137704