OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Chao Lü(Schrodinger (United States)), Chuanjie Wu(Schrodinger (United States)), Delaram Ghoreishi(Schrodinger (United States)), Wei Chen(Schrodinger (United States)), Lingle Wang(Schrodinger (United States)), Wolfgang Damm(Schrodinger (United States)), Gregory A. Ross(Schrodinger (United States)), Markus K. Dahlgren(Schrodinger (United States)), Ellery Russell(Schrodinger (United States)), Christopher D. Von Bargen(Schrodinger (United States)), Robert Abel(Schrodinger (United States)), Richard A. Friesner(Columbia University), Edward Harder(Schrodinger (United States))
Cited by 1,844
Abstract
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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