New computational models for electrostatics of macromolecules in solvents

Jianhua Dai, Igor Tsukerman, Alexander Rubinstein, Simon Sherman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish (US)
Title of host publication12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006
PublisherIEEE Computer Society
Pages362
Number of pages1
ISBN (Print)1424403200, 9781424403202
DOIs
StatePublished - 2006
Event12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006 - Miami, FL, United States
Duration: Apr 30 2006May 3 2006

Publication series

Name12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006

Conference

Conference12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006
CountryUnited States
CityMiami, FL
Period4/30/065/3/06

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Dai, J., Tsukerman, I., Rubinstein, A., & Sherman, S. (2006). New computational models for electrostatics of macromolecules in solvents. In 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006 (pp. 362). [1633152] (12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006). IEEE Computer Society. https://doi.org/10.1109/CEFC-06.2006.1633152