Adapting free energy perturbation simulations for large macrocyclic ligands: how to dissect contributions from direct binding and free ligand flexibility

Kerstin Wallraven, Fredrik L. Holmelin, Adrian Glas, Sven Hennig, Andrey I. Frolov*, Tom N. Grossmann

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

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