title: Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.
abstract: 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.
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
authors.forename: Devleena
authors.initials: D
authors.lastname: Shivakumar
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
authors.forename: Edward
authors.initials: E
authors.lastname: Harder
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Damm
authors.affiliation: Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.
authors.forename: Richard A
authors.initials: RA
authors.lastname: Friesner
authors.affiliation: Schrödinger, Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States.
authors.forename: Woody
authors.initials: W
authors.lastname: Sherman