NE‐RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes
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DOI: 10.1002/jcc.27077
Abstract: We describe a step‐by‐step protocol and toolkit for the computation of the relative dissociation free energy (RDFE) with the GROMACS molecular dynamics package, based on a novel bidirectional nonequilibrium alchemical approach. The proposed methodology does… read more here.
Keywords: topology; relative dissociation; bidirectional nonequilibrium; protocol toolkit ... See more keywords