A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories

Abstract:
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SEEK ID: https://publications.h-its.org/publications/1142

DOI: 10.1063/5.0019088

Research Groups: Molecular and Cellular Modeling

Publication type: Journal

Journal: The Journal of Chemical Physics

Citation: J. Chem. Phys. 153(12):125102

Date Published: 28th Sep 2020

Registered Mode: by DOI

Authors: Daria B. Kokh, Bernd Doser, Stefan Richter, Fabian Ormersbach, Xingyi Cheng, Rebecca C. Wade

Citation
Kokh, D. B., Doser, B., Richter, S., Ormersbach, F., Cheng, X., & Wade, R. C. (2020). A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories. In The Journal of Chemical Physics (Vol. 153, Issue 12). AIP Publishing. https://doi.org/10.1063/5.0019088
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Created: 27th Sep 2020 at 07:47

Last updated: 5th Mar 2024 at 21:24

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