Markov State Modelling Reveals Heterogeneous Drug-Inhibition Mechanism of Calmodulin
A. M. Westerlund, A. Sridhar, L. Dahl, A. Andersson, A.-Y. Bodnar, L. Delemotte
This paper uses Markov state modeling and molecular dynamics simulations to analyze how the drug TFP inhibits CaM by stabilizing different conformations, revealing three distinct binding modes and their effects on CaM structure.
bioRxiv · Jun 8, 2022Biophysics