"NE-RDFE: A protocol and toolkit for computing relative dissociation free ..."

Marina Macchiagodena, Marco Pagliai, Piero Procacci (2023)

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DOI: 10.1002/JCC.27077

access: open

type: Journal Article

metadata version: 2023-05-13

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Marina Macchiagodena, Marco Pagliai, Piero Procacci:
NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes. J. Comput. Chem. 44(12): 1221-1230 (2023)

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