Prediction of Threonine-Tyrosine Kinase Receptor-LigandUnbinding Kinetics with Multiscale Milestoning andMetadynamics
Lane William Votapka, Anupam Anand Ojha, Naoya Asada, Rommie E. Amaro
The paper predicts drug residence times for threonine-tyrosine kinase inhibitors using multiscale milestoning and metadynamics simulations.
The Journal of Physical Chemistry Letters · Oct 11, 2024Peer-reviewedBiophysics