Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson-Boltzmann theory

Alexandru M. Micu, Babak Bagheri, Andrew V. Ilin, Ridgway L. Scott, Bernard Pettitt

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We evaluate two different ways of calculating the contribution of the electrostatic stress to the free energy integral based on Sharp and Hönig's method within the finite difference nonlinear Poisson-Boltzmann equation method with the University of Houston Brownian Dynamics program. We show that only one of these approaches gives consistent results in the limit of zero ionic concentration for interactions of the order of magnitude of the hydrogen bond. The results are compared with results from both the linear Poisson-Boltzmann equation and the Debye-Hückel theory, for ion concentrations within the limits of validity of these approximate methods. We demonstrate this by application to DNA molecules.

Original languageEnglish (US)
Pages (from-to)263-271
Number of pages9
JournalJournal of Computational Physics
Volume136
Issue number2
DOIs
StatePublished - Sep 15 1997
Externally publishedYes

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Boltzmann equation
Free energy
Electrostatics
free energy
electrostatics
Houston (TX)
ion concentration
Hydrogen bonds
DNA
deoxyribonucleic acid
interactions
hydrogen bonds
Molecules
Ions
molecules

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson-Boltzmann theory. / Micu, Alexandru M.; Bagheri, Babak; Ilin, Andrew V.; Scott, Ridgway L.; Pettitt, Bernard.

In: Journal of Computational Physics, Vol. 136, No. 2, 15.09.1997, p. 263-271.

Research output: Contribution to journalArticle

Micu, Alexandru M. ; Bagheri, Babak ; Ilin, Andrew V. ; Scott, Ridgway L. ; Pettitt, Bernard. / Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson-Boltzmann theory. In: Journal of Computational Physics. 1997 ; Vol. 136, No. 2. pp. 263-271.
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