OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space

• DOI: 10.1021/acs.jctc.1c00302
• Publication Date: 2021-06-07T13:38:20Z
• Authors: Chao Lu; Chuanjie Wu; Delaram Ghoreishi; Wei Chen; Lingle Wang; Wolfgang Damm; Gregory A. Ross; Markus K. Dahlgren; Ellery Russell; Christopher D. Vo...; Robert Abel; Richard A. Friesner; Edward D. Harder
• Keywords: Force Field; Chemical space; Parametrization (atmospheric modeling)

We report on the development and validation of OPLS4 force field. builds upon our previous work with OPLS3e to improve model accuracy challenging regimes drug-like chemical space that includes molecular ions sulfur-containing moieties. A novel parametrization strategy for charged species, which can be extended other systems, is introduced. leads improved benchmarks assess small-molecule solvation protein–ligand binding.