Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
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DOI: 10.1021/acs.jcim.2c01153
Abstract: The development of accurate transferable force fields is key to realizing the full potential of atomistic modeling in the study of biological processes such as protein–ligand binding for drug discovery. State-of-the-art transferable force fields, such… read more here.
Keywords: torsion; open force; transferable force; force ... See more keywords
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01185
Abstract: Force fields form the basis for classical molecular simulations, and their accuracy is crucial for the quality of, for instance, protein-ligand binding simulations in drug discovery. The huge diversity of small-molecule chemistry makes it a… read more here.
Keywords: assessment; open force; force fields; force ... See more keywords