doi: 10.1021/acs.jctc.1c00302.
Epub 2021 Jun 7.
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
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- PMID: 34096718
- DOI: 10.1021/acs.jctc.1c00302
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OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
J Chem Theory Comput.
.
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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