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

Published in The Journal of Chemical Physics, 2020

Recommended citation: Kokh, D. B., Doser, B., Richter, S., Ormersbach, F., Cheng, X. (Ching, C.), & 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. The Journal of Chemical Physics, 153(12), 125102. https://pubs.aip.org/aip/jcp/article-abstract/153/12/125102/1062851/A-workflow-for-exploring-ligand-dissociation-from?redirectedFrom=fulltext