Surface generalized born method: A simple, fast, and precise implicit solvent model beyond the coulomb approximation

被引：46

作者：

Romanov, AN ^{[1
]}

Jabin, SN ^{[1
]}

Martynov, YB ^{[1
]}

Sulimov, AV ^{[1
]}

Grigoriev, FV ^{[1
]}

Sulimov, VB ^{[1
]}

机构：

[1] Algodign LLC, Dept Quantum Chem, Moscow 123378, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 43期

关键词：

D O I：

10.1021/jp046721s

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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).

引用

页码：9323 / 9327

页数：5

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