NE-RDFE A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes

NE-RDFE : A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes

© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 44(2023), 12 vom: 05. Mai, Seite 1221-1230
1. Verfasser: Macchiagodena, Marina (VerfasserIn)
Weitere Verfasser: Pagliai, Marco, Procacci, Piero
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2023
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article BAR GROMACS HPC Jarzynski SAMPL challenges alchemical calculations molecular dynamics non-equilibrium relative free-energy calculations
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