Title : How, when and why does a drug leave the binding pocket of a host protein? Speaker Name: Pratyush Tiwary Speaker Institution : University of Maryland College Park Notes: http://www.marylandbiophysics.umd.edu/ Abstract : Using molecular dynamics (MD) simulations to study the kinetics of drug unbinding is a desirable but difficult task primarily due to the extremely long timescales involved. Recent progress in enhanced sampling methods, including the development of new sampling approaches, makes it possible to address this and a range of related problems with full atomistic resolution, reaching timescales previously unattainable in MD simulations. In this talk, I will discuss the key principles behind these approaches. I will then highlight some applications calculating pathways, timescales and rate-determining steps of ligand unbinding in various systems including an FDA-approved anti-cancer drug as it unbinds from host kinase. This email address is being protected from spambots. You need JavaScript enabled to view it.