This talk will report our progress on simulating drug-binding kinetics in protein kinase systems, particularly in using a combination of umbrella sampling, Markov State Model, and the Milestoning method to estimate absolute dissociation rates.  It will also discuss how a quantum analog of milestoning that we used in studying small-molecule reaction dynamics could give hints on improving milestoning simulations for large protein-ligand systems.

Simulating drug-binding kinetics in protein kinase systems

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ACS Spring 2023

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