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

@article{Shivakumar2012ImprovingTP,
  title={Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.},
  author={Devleena Shivakumar and Edward Harder and Wolfgang Damm and Richard A. Friesner and Woody Sherman},
  journal={Journal of chemical theory and computation},
  year={2012},
  volume={8 8},
  pages={2553-8}
}
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… CONTINUE READING
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