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

Autor:	Chao Lu, Edward Harder, Lingle Wang, Gregory A. Ross, Wolfgang Damm, Robert Abel, Richard A. Friesner, Ellery Russell, Markus K. Dahlgren, Christopher D Von Bargen, Delaram Ghoreishi, Chuanjie Wu, Wei Chen
Rok vydání:	2021
Předmět:	010304 chemical physics Computer science Work (physics) Solvation 01 natural sciences Chemical space Force field (chemistry) Computer Science Applications Development (topology) 0103 physical sciences Physical and Theoretical Chemistry Biological system Parametrization Charged species
Zdroj:	Journal of Chemical Theory and Computation. 17:4291-4300
ISSN:	1549-9626 1549-9618
DOI:	10.1021/acs.jctc.1c00302
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06b6875727e21d6ad6417c2e84580208 https://doi.org/10.1021/acs.jctc.1c00302 Zobrazit plný text záznamu