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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ASJC Scopus subject areas

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

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