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, F, Corazza, A & Esposito, G 2013, 'A differential equation for the Generalized Born radii', Physical Chemistry Chemical Physics, vol. 15, no. 24, pp. 9783-9791. https://doi.org/10.1039/c3cp51174j
    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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