### 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 language | English (US) |
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Pages (from-to) | 9783-9791 |

Number of pages | 9 |

Journal | Physical Chemistry Chemical Physics |

Volume | 15 |

Issue number | 24 |

DOIs | |

State | Published - Jun 28 2013 |

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### ASJC Scopus subject areas

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

### Cite this

*Physical Chemistry Chemical Physics*,

*15*(24), 9783-9791. https://doi.org/10.1039/c3cp51174j

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

Research output: Contribution to journal › Article

*Physical Chemistry Chemical Physics*, vol. 15, no. 24, pp. 9783-9791. https://doi.org/10.1039/c3cp51174j

}

TY - JOUR

T1 - A differential equation for the Generalized Born radii

AU - Fogolari, Federico

AU - Corazza, Alessandra

AU - Esposito, Gennaro

PY - 2013/6/28

Y1 - 2013/6/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84878729752&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84878729752&partnerID=8YFLogxK

U2 - 10.1039/c3cp51174j

DO - 10.1039/c3cp51174j

M3 - Article

VL - 15

SP - 9783

EP - 9791

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 24

ER -