QligFEP: an automated workflow for small molecule free energy calculations in Q
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Title
QligFEP: an automated workflow for small molecule free energy calculations in Q
Authors
Keywords
Free energy perturbation (FEP), Molecular dynamics (MD), Ligand binding, Application programming interface (API), Dual topology
Journal
Journal of Cheminformatics
Volume 11, Issue 1, Pages -
Publisher
Springer Nature
Online
2019-04-02
DOI
10.1186/s13321-019-0348-5
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