OPLS4：改善化学空间挑战性领域的力场准确性。
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.
机构信息
Schrodinger, Incorporated, 120 West 45th Street, New York, New York 10036, United States.
Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States.
出版信息
J Chem Theory Comput. 2021 Jul 13;17(7):4291-4300. doi: 10.1021/acs.jctc.1c00302. Epub 2021 Jun 7.
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.
我们报告了 OPLS4 力场的开发和验证。OPLS4 建立在我们之前与 OPLS3e 的工作基础上，旨在提高对具有挑战性的药物化学空间的模型准确性，包括分子离子和含硫基团。引入了一种新的带电物种参数化策略，该策略可扩展到其他系统。OPLS4 提高了评估小分子溶剂化和蛋白配体结合的基准测试的准确性。
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