期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 17, 期 7, 页码 4291-4300出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c00302
关键词
-
资金
- Scientific Advisory Board of Schrodinger, Inc.
The development and validation of the OPLS4 force field, which builds upon previous work with OPLS3e, improved model accuracy on challenging regimes of drug-like chemical space. A novel parametrization strategy for charged species was introduced, leading to improved accuracy on benchmarks assessing small-molecule solvation and protein-ligand binding.
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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