Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics

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SEEK ID: https://publications.h-its.org/publications/1280

SEEK ID: https://publications.h-its.org/publications/1280

DOI: 10.1021/acs.jctc.1c00453

Research Groups: Molecular and Cellular Modeling

Publication type: Journal

Journal: Journal of Chemical Theory and Computation

Citation: J. Chem. Theory Comput. 17(10):6522-6535

Date Published: 12th Oct 2021

Registered Mode: by DOI

Authors: Marc Bianciotto, Paraskevi Gkeka, Daria B. Kokh, Rebecca C. Wade, Hervé Minoux

Citation
Bianciotto, M., Gkeka, P., Kokh, D. B., Wade, R. C., & Minoux, H. (2021). Contact Map Fingerprints of Protein–Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics. In Journal of Chemical Theory and Computation (Vol. 17, Issue 10, pp. 6522–6535). American Chemical Society (ACS). https://doi.org/10.1021/acs.jctc.1c00453
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Created: 10th Sep 2021 at 09:33

Last updated: 5th Mar 2024 at 21:24

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