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

By Chao Lu, Chuanjie Wu, Delaram Ghoreishi, Wei Chen, Lingle Wang, Wolfgang Damm, Gregory A. Ross, Markus K. Dahlgren, Ellery Russell, Christopher D Von Bargen and 3 more. Journal of Chemical Theory and Computation, 2021

1,624 citations recorded by the source corpus.

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.

Subfields: Materials Chemistry, Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/4fd44e99927f0b0622b52e238593eba08401eb5c

Citations in the corpus

• Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field (2023, neutral): “3,10,13 As the space of potential drug-like molecules is combinatorially large, 35,36 a small molecule force field should be able to model a diverse set of molecules with high accuracy.”