Drug specificity and affinity are encoded in the probability of cryptic pocket opening in myosin motor domains
A. Meller, J. M. Lotthammer, L. G. Smith, B. Novak, L. A. Lee, C. C. Kuhn, L. Greenberg, L. A. Leinwand, M. J. Greenberg, G. R. Bowman
This paper shows that the probability of cryptic pocket opening in myosin motor domains predicts drug specificity and affinity, using molecular dynamics simulations and Markov state models.
bioRxiv · Sep 5, 2022Biophysics