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A differential equation for the Generalized Born radii

FOGOLARI, Federico
•
CORAZZA, Alessandra
•
ESPOSITO, Gennaro
2013
  • journal article

Periodico
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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-linearsecond-order partial differential equation for the Generalized Born radius, which may be solved using to the reaction field obeys Laplace’s equation. The equation admits as particular solutions the correct GB local iterative algorithms. The equation is derived under the assumption that the usual GB approximation 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.
DOI
10.1039/c3cp51174j
WOS
WOS:000319576500040
Archivio
http://hdl.handle.net/11390/902147
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84878729752
Diritti
closed access
Soggetti
  • Physics and Astronomy...

  • Physical and Theoreti...

Scopus© citazioni
1
Data di acquisizione
Jun 7, 2022
Vedi dettagli
Web of Science© citazioni
1
Data di acquisizione
Mar 28, 2024
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