New computational models for electrostatics of macromolecules in solvents

Jianhua Dai, Igor Tsukerman, Alexander Rubinstein, Simon Sherman

Research output: Contribution to journalArticle

12 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)1217-1220
Number of pages4
JournalIEEE Transactions on Magnetics
Volume43
Issue number4
DOIs
StatePublished - Apr 1 2007

Fingerprint

Macromolecules
macromolecules
Electrostatics
electrostatics
Boltzmann equation
Permittivity
Electric fields
permittivity
proteins
Proteins
Molecules
electric fields
approximation
molecules

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

Cite this

New computational models for electrostatics of macromolecules in solvents. / Dai, Jianhua; Tsukerman, Igor; Rubinstein, Alexander; Sherman, Simon.

In: IEEE Transactions on Magnetics, Vol. 43, No. 4, 01.04.2007, p. 1217-1220.

Research output: Contribution to journalArticle

Dai, Jianhua ; Tsukerman, Igor ; Rubinstein, Alexander ; Sherman, Simon. / New computational models for electrostatics of macromolecules in solvents. In: IEEE Transactions on Magnetics. 2007 ; Vol. 43, No. 4. pp. 1217-1220.
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