Surface Generalized Born Method:  A Simple, Fast, and Precise Implicit Solvent Model beyond the Coulomb Approximation

Surface Generalized Born Method:  A Simple, Fast, and Precise Implicit Solvent Model beyond the Coulomb Approximation

We present the surface generalized born (S-GB) method, based on expansion of energy in a surface integral series. The method can be parametrized for simultaneous reproduction of the reaction field energy for small molecules as well as macromolecules. For a set of 195 small molecules, our S-GB model...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 108; no. 43; pp. 9323 - 9327
Main Authors: Romanov, Alexey N, Jabin, Sergey N, Martynov, Yaroslav B, Sulimov, Alexey V, Grigoriev, Fedor V, Sulimov, Vladimir B
Format: Journal Article
Language:English
Published: American Chemical Society 28-10-2004
Online Access:Get full text
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Summary:We present the surface generalized born (S-GB) method, based on expansion of energy in a surface integral series. The method can be parametrized for simultaneous reproduction of the reaction field energy for small molecules as well as macromolecules. For a set of 195 small molecules, our S-GB model gives a root mean square (rms) of 0.13 kcal/mol relative to the rigorous polarizable continuum model (PCM).
Bibliography:istex:EB3522950C51F85AEE3EAB65B01A6C33BA5B114C
ark:/67375/TPS-GJ30ZBSN-K
ISSN:1089-5639
1520-5215
DOI:10.1021/jp046721s