New computational models for electrostatics of macromolecules in solvents

Jianhua Dai; Igor Tsukerman; Alexander Rubinstein; Simon Sherman

doi:10.1109/TMAG.2006.890959

New computational models for electrostatics of macromolecules in solvents

Jianhua Dai, Igor Tsukerman, Alexander Rubinstein, Simon Sherman

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1217-1220
Number of pages	4
Journal	IEEE Transactions on Magnetics
Volume	43
Issue number	4
DOIs	https://doi.org/10.1109/TMAG.2006.890959
State	Published - Apr 2007

Keywords

Electrostatics
Finite-difference (FD) schemes
Flexible local approximation
Macromolecules
Poisson-Boltzmann equation (PBE)
Proteins

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Electrical and Electronic Engineering

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10.1109/TMAG.2006.890959

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title = "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.",

keywords = "Electrostatics, Finite-difference (FD) schemes, Flexible local approximation, Macromolecules, Poisson-Boltzmann equation (PBE), Proteins",

author = "Jianhua Dai and Igor Tsukerman and Alexander Rubinstein and Simon Sherman",

note = "Funding Information: The work of J. Dai and I. Tsukerman was supported in part by the National Science Foundation under Research Awards 0304453 and 9812895. The Bioinformatics Core Facility of the Eppley Institute for Research in Cancer and Allied Diseases, University of Nebraska Medical Center used in this work was partially supported by the Cancer Center Support under Grant P30 CA36727.",

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doi = "10.1109/TMAG.2006.890959",

language = "English (US)",

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T1 - New computational models for electrostatics of macromolecules in solvents

AU - Dai, Jianhua

AU - Tsukerman, Igor

AU - Rubinstein, Alexander

AU - Sherman, Simon

N1 - Funding Information: The work of J. Dai and I. Tsukerman was supported in part by the National Science Foundation under Research Awards 0304453 and 9812895. The Bioinformatics Core Facility of the Eppley Institute for Research in Cancer and Allied Diseases, University of Nebraska Medical Center used in this work was partially supported by the Cancer Center Support under Grant P30 CA36727.

PY - 2007/4

Y1 - 2007/4

N2 - 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.

AB - 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.

KW - Electrostatics

KW - Finite-difference (FD) schemes

KW - Flexible local approximation

KW - Macromolecules

KW - Poisson-Boltzmann equation (PBE)

KW - Proteins

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New computational models for electrostatics of macromolecules in solvents

Abstract

Keywords

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