OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Chao LüSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesChuanjie WuSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesDelaram GhoreishiSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesWei ChenSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesLingle WangSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesWolfgang DammSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesGregory A. RossSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesMarkus K. DahlgrenSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesEllery RussellSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesChristopher D. Von BargenSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesRobert AbelSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United StatesRichard A. FriesnerDepartment of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United StatesEdward HarderSchrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United States
2021en
ABI
Аннотация
We report on the development and validation of the OPLS4 force field. OPLS4 builds upon our previous work with OPLS3e to improve model accuracy on challenging regimes of drug-like chemical space that includes molecular ions and sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended to other systems, is introduced. OPLS4 leads to improved accuracy on benchmarks that assess small-molecule solvation and protein-ligand binding.
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