Generalized Born forces: Surface integral formulation

Federico Fogolari, Alessandra Corazza, Gennaro Esposito

Research output: Contribution to journalArticle

Abstract

Generalized Born (GB) models offer a convenient alternative to Poisson-Boltzmann based models. In the last decade, the GB radii computed based on the exact results obtained for a charge embedded in a conducting sphere have proven to be accurate also for the complex molecular shapes of proteins. The surface integral formulation of the theory has been much less explored than the volume integral formulation. In this work, we provide the exact equations for the GB solvation forces in the surface integral formulation, which are non-trivial due to the non-negligible dependence of GB radii on atomic positions and due to the discontinuity in the derivative of the solvent accessible surface point positions with respect to atomic positions. The equations derived here provide a useful reference for developing faster approximations.

Original languageEnglish (US)
Article number054112
JournalJournal of Chemical Physics
Volume138
Issue number5
DOIs
StatePublished - Feb 7 2013

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ASJC Scopus subject areas

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

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