作者
Devleena Shivakumar, Edward Harder, Wolfgang Damm, Richard A Friesner, Woody Sherman
发表日期
2012/8/14
期刊
Journal of chemical theory and computation
卷号
8
期号
8
页码范围
2553-2558
出版商
American Chemical Society
简介
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 fieldsOPLS_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.
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D Shivakumar, E Harder, W Damm, RA Friesner… - Journal of chemical theory and computation, 2012