OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
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https://figshare.com/articles/dataset/OPLS4_Improving_Force_Field_Accuracy_on_Challenging_Regimes_of_Chemical_Space/14743734
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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.
创建时间：
2021-06-07
