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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-OPLS₂005, 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 OPLS₂005 show significant improvements.
Shivakumar et al. (Mon,) studied this question.