“OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space” (2021), by Chao Tsang Lu et al. Physics and Astronomy research paper. Original abstract below, unchanged. No free PDF was found.

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

Chao Tsang Lu, Chuanjie Wu, Delaram Ghoreishi et al. · June 7, 2021 · Physics and Astronomy

Abstract

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.

Source page DOI: 10.1021/acs.jctc.1c00302