Compound Mutations in the Abl1 Kinase Cause Inhibitor Resistance by Shifting DFG Flip Mechanisms and Relative State Populations
Gabriel Monteiro da Silva, Kyle Lam, David C. Dalgarno, Brenda M. Rubenstein
This study uses Weighted Ensemble simulations to analyze DFG flip mechanisms in Abl1 kinase and shows how compound mutations increase free energy barriers, leading to inhibitor resistance.
bioRxiv · May 23, 2024 · PreprintBiophysics