Generalized Born Model Based on a Surface Integral Formulation

Autor:	Chaya S. Rapp, Avijit Ghosh, Richard A. Friesner
Rok vydání:	1998
Předmět:	Surface (mathematics) Yield (engineering) Basis (linear algebra) Computational chemistry Surface integral Empirical correction Materials Chemistry Boundary element formulation Applied mathematics Physical and Theoretical Chemistry Surfaces Coatings and Films Mathematics
Zdroj:	The Journal of Physical Chemistry B. 102:10983-10990
ISSN:	1520-5207 1520-6106
DOI:	10.1021/jp982533o
Popis:	We have derived a surface-area-based version of the generalized Born model (S-GB) as a well-defined approximation to the boundary element formulation of the Poisson−Boltzmann (PB) equation. The relationship of the surface area methodology to the volume-integration-based approach of Still and co-workers is elucidated. On the basis of insights obtained from these results, we then develop empirical correction schemes which yield significant improvements in accuracy, as compared to the uncorrected GB model, in reproducing accurate solutions of the Poisson−Boltzmann equation. A large suite of energetic comparisons of GB, corrected S-GB, and PB for multiple conformations of peptides and proteins is presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::867d2969b5ecc7e43f09b49b5fe86d4c https://doi.org/10.1021/jp982533o Zobrazit plný text záznamu