Individualized force fields for alkanes, olefins, ethers and ketones based on the transferable anisotropic Mie potential
Sign Up to like & getrecommendations! Published in 2018 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2018.02.012
Abstract: Abstract Transferable force fields allow the prediction of physical properties for substances with scarce or absent experimental data. For substances with a comprehensive experimental database, however, transferable force fields produce results with higher errors than… read more here.
Keywords: experimental data; force; force fields; transferable force ... See more keywords
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
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