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

Edward Harder; Chao Lü; Chuanjie Wu; Delaram Ghoreishi; Wei Chen; Lingle Wang; Wolfgang Damm; Gregory A. Ross; Markus K. Dahlgren; Ellery Russell; Christopher D. Von Bargen; Robert Abel; Richard A. Friesner

doi:10.1021/acs.jctc.1c00302

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.

Keywords

Force field (fiction)Chemical spaceSolvationParametrization (atmospheric modeling)Field (mathematics)Computer scienceSpace (punctuation)Work (physics)MoleculeMolecular dynamicsDrug discoveryNanotechnologyComputational chemistryChemical physicsChemistryMaterials sciencePhysicsArtificial intelligenceMathematicsThermodynamics

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Publication Info

Year: 2021
Type: article
Volume: 17
Issue: 7
Pages: 4291-4300
Citations: 1577
Access: Closed

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APA Style

                            
                                
                                    Edward Harder, 
                                
                                    Chao Lü, 
                                
                                    Chuanjie Wu
                                
                                et al.
                            
                            (2021). 
                            OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. 
                            Journal of Chemical Theory and Computation
                            , 17
                            (7)
                            , 4291-4300.
                            https://doi.org/10.1021/acs.jctc.1c00302
                        

Identifiers

DOI: 10.1021/acs.jctc.1c00302
PMID: 34096718

Data Quality

Data completeness: 77%