Using molecular dynamics (MD) simulations to study drug unbinding is a desirable but difficult task primarily due to the extremely long timescales involved. Recent progress in methods for accelerating and sampling rare events, makes it possible to address this and a range of related problems with full atomistic resolution, effectively reaching timescales previously unattainable in MD simulations, obtaining useful thermodynamic and kinetic information. 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.

Towards predictive drug unbinding simulations with full atomistic resolution

254th National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.