A differential equation for the Generalized Born radii

Federico Fogolari, Alessandra Corazza, Gennaro Esposito

Research output: Contribution to journalArticle

Abstract

The Generalized Born (GB) model offers a convenient way of representing electrostatics in complex macromolecules like proteins or nucleic acids. The computation of atomic GB radii is currently performed by different non-local approaches involving volume or surface integrals. Here we obtain a non-linear second-order partial differential equation for the Generalized Born radius, which may be solved using local iterative algorithms. The equation is derived under the assumption that the usual GB approximation to the reaction field obeys Laplace's equation. The equation admits as particular solutions the correct GB radii for the sphere and the plane. The tests performed on a set of 55 different proteins show an overall agreement with other reference GB models and "perfect" Poisson-Boltzmann based values.

Original languageEnglish (US)
Pages (from-to)9783-9791
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number24
DOIs
StatePublished - Jun 28 2013

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Differential equations
differential equations
Born approximation
radii
Laplace equation
Macromolecules
Nucleic Acids
Partial differential equations
proteins
Electrostatics
Proteins
nucleic acids
macromolecules
partial differential equations
electrostatics
acids

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A differential equation for the Generalized Born radii. / Fogolari, Federico; Corazza, Alessandra; Esposito, Gennaro.

In: Physical Chemistry Chemical Physics, Vol. 15, No. 24, 28.06.2013, p. 9783-9791.

Research output: Contribution to journalArticle

Fogolari, Federico ; Corazza, Alessandra ; Esposito, Gennaro. / A differential equation for the Generalized Born radii. In: Physical Chemistry Chemical Physics. 2013 ; Vol. 15, No. 24. pp. 9783-9791.
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