BiophysicsThe Journal of Physical Chemistry LettersPeer-reviewed
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.
13 citations