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
DOIs
StatePublished - Nov 21 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

Fingerprint

Macromolecules
Electrostatics
Molecules
Boltzmann equation
Permittivity
Electric fields
Proteins

ASJC Scopus subject areas

  • Engineering(all)

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 [1633152] (12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006). https://doi.org/10.1109/CEFC-06.2006.1633152

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

12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006. 2006. 1633152 (12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006).

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

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., 1633152, 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006, 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006, Miami, FL, United States, 4/30/06. https://doi.org/10.1109/CEFC-06.2006.1633152
Dai J, Tsukerman I, Rubinstein A, Sherman S. New computational models for electrostatics of macromolecules in solvents. In 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006. 2006. 1633152. (12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006). https://doi.org/10.1109/CEFC-06.2006.1633152
Dai, Jianhua ; Tsukerman, Igor ; Rubinstein, Alexander ; Sherman, Simon. / New computational models for electrostatics of macromolecules in solvents. 12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006. 2006. (12th Biennial IEEE Conference on Electromagnetic Field Computation, CEFC 2006).
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