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

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• 作者：Devleena Shivakumar ; Edward Harder ; Wolfgang Damm ; Richard A. Friesner ; Woody Sherman
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：August 14, 2012
• 年：2012
• 卷：8
• 期：8
• 页码：2553-2558
• 全文大小：355K
• 年卷期：v.8,no.8(August 14, 2012)
• ISSN：1549-9626

文摘

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鈥擮PLS_2005, GAFF, and CHARMm-MSI. OPLS2.0 produces the best correlation with experimental data (R² = 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.