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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2016, 12, 1, 281-296
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    OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
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    † Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
    ‡ Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
    § Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States
    *E-mail: [email protected]
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2016, 12, 1, 281–296
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    https://doi.org/10.1021/acs.jctc.5b00864
    Published November 17, 2015
    Copyright © 2015 American Chemical Society
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    Abstract

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    The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version (OPLS2.1) include the addition of off-atom charge sites to represent halogen bonding and aryl nitrogen lone pairs as well as a complete refit of peptide dihedral parameters to better model the native structure of proteins. To adequately cover medicinal chemical space, OPLS3 employs over an order of magnitude more reference data and associated parameter types relative to other commonly used small molecule force fields (e.g., MMFF and OPLS_2005). As a consequence, OPLS3 achieves a high level of accuracy across performance benchmarks that assess small molecule conformational propensities and solvation. The newly fitted peptide dihedrals lead to significant improvements in the representation of secondary structure elements in simulated peptides and native structure stability over a number of proteins. Together, the improvements made to both the small molecule and protein force field lead to a high level of accuracy in predicting protein–ligand binding measured over a wide range of targets and ligands (less than 1 kcal/mol RMS error) representing a 30% improvement over earlier variants of the OPLS force field.

    Copyright © 2015 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.5b00864.

    • FEP results, input structures, and OPLS3 parameters for each series (ZIP)

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    Cite this: J. Chem. Theory Comput. 2016, 12, 1, 281–296
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