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J Chem Theory Comput. 2019 Mar 12;15(3):1863-1874. doi: 10.1021/acs.jctc.8b01026. Epub 2019 Mar 4.

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

Author information

1
Department of Chemistry , Columbia University , 3000 Broadway , New York , New York 10027 , United States.
2
Department of Cell and Molecular Biology , Uppsala University , Biomedical Centre, Box 596, SE-751 24 Uppsala , Sweden.
3
Schrodinger, Inc. , 120 West 45th Street , New York , New York 10036 , United States.

Abstract

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.

PMID:
30768902
DOI:
10.1021/acs.jctc.8b01026
[Indexed for MEDLINE]

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