Automation of AMOEBA polarizable force field for small molecules: Poltype 2
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26954
Abstract: A next‐generation protocol (Poltype 2) has been developed which automatically generates AMOEBA polarizable force field parameters for small molecules. Both features and computational efficiency have been drastically improved. Notable advances include improved database transferability using… read more here.
Keywords: polarizable force; free energy; torsion; small molecules ... See more keywords
Dynamics of ions in a water drop using the AMOEBA polarizable force field
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.01.024
Abstract: Abstract Various ions carrying a charge from −2 to +3 were confined in a drop of 100 water molecules as a way to model coordination properties inside the cluster and at the interface. The behavior… read more here.
Keywords: force field; drop; water; amoeba polarizable ... See more keywords
Accurate Host-Guest Binding Free Energies Using the AMOEBA Polarizable Force Field
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00155
Abstract: A grand challenge of computational biophysics is accurate prediction of interactions between molecules. Molecular dynamics (MD) simulations have recently gained much interest as a tool to directly compute rigorous intermolecular binding affinities. The choice of… read more here.
Keywords: force field; host guest; amoeba polarizable; force ... See more keywords