Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field

被引：261

作者：

Shivakumar, Devleena ^{[1
]}

Harder, Edward ^{[1
]}

Damm, Wolfgang ^{[1
]}

Friesner, Richard A. ^{[2
]}

Sherman, Woody ^{[1
]}

机构：

[1] Schrodinger Inc, New York, NY 10036 USA

[2] Columbia Univ, Dept Chem, New York, NY 10027 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 08期

关键词：

EFFICIENT GENERATION; AM1-BCC MODEL; SIMULATIONS; EXPLICIT; QUANTUM;

D O I：

10.1021/ct300203w

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：

Explicit solvent molecular dynamics free energy perturbation simulations were performed to predict absolute solvation free energies of 239 diverse small molecules. We use OPLS2.0, the next generation OPLS force field, and compare the results with popular small molecule force fields-OPLS_2005, GAFF, and CHARMm-MSI. OPLS2.0 produces the best correlation with experimental data (R-2 = 0.95, slope = 0.96) and the lowest average unsigned errors (0.7 kcal/mol). Important classes of compounds that performed suboptimally with OPLS_2005 show significant improvements.

引用

页码：2553 / 2558

页数：6

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