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OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

  • Katarina Roos
    Katarina Roos
    Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
    Department of Cell and Molecular Biology, Uppsala University, Biomedical Centre, Box 596, SE-751 24 Uppsala, Sweden
  • Chuanjie Wu
    Chuanjie Wu
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
    More by Chuanjie Wu
  • Wolfgang Damm
    Wolfgang Damm
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
  • Mark Reboul
    Mark Reboul
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • James M. Stevenson
    James M. Stevenson
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
  • Chao Lu
    Chao Lu
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • Markus K. Dahlgren
    Markus K. Dahlgren
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
  • Sayan Mondal
    Sayan Mondal
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • Wei Chen
    Wei Chen
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • Lingle Wang
    Lingle Wang
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • Robert Abel
    Robert Abel
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
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  • Richard A. Friesner
    Richard A. Friesner
    Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
  • , and 
  • Edward D. Harder*
    Edward D. Harder
    Schrodinger, Inc., 120 West 45th Street, New York, New York 10036, United States
    *Email: [email protected]
Cite this: J. Chem. Theory Comput. 2019, 15, 3, 1863–1874
Publication Date (Web):February 15, 2019
https://doi.org/10.1021/acs.jctc.8b01026
Copyright © 2019 American Chemical Society

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    Supporting Info (2)»

    Abstract

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    Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further extends its coverage of medicinally relevant chemical space by addressing limitations in chemotype transferability. OPLS3e accomplishes this by incorporating new parameter types that recognize moieties with greater chemical specificity and integrating an on-the-fly parametrization approach to the assignment of partial charges. As a consequence, OPLS3e leads to greater accuracy against performance benchmarks that assess small molecule conformational propensities, solvation, and protein–ligand binding.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.8b01026.

    • Additional details covering charge parameter development, torsion parameter development and the pKa shift calculation (PDF)

    • Amide−pyrrole fragment structure and parameters, experiment and calculated solvation free energies including input structures and associated force field parameters, experiment and calculated protein−ligand binding affinities including input structures and associated force field parameters (ZIP)

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