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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| Title: | 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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| Authors: | Macchiagodena, Marina1, Pagliai, Marco1, Procacci, Piero1, piero.procacci@unifi.it |
| Source: | Journal of Computational Chemistry; 5/5/2023, Vol. 44 Issue 12, p1221-1230, 10p |
| Database: | Applied Science & Technology Source |
| ISSN: | 01928651 |
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| DOI: | 10.1002/jcc.27077 |
