Jeffrey Ellison

Chemistry Graduate Student
Major Professor: Dr. Wei Yang

Title: Mapping Long Timescale Molecular Dynamics

Abstract:

Molecular dynamics (MD) simulation allows complex biomolecular processes to be characterized at

the atomistic level. A major challenge lies in how to obtain mechanistic details that enbody state-based

thermodynamic and kinetic information from MD simulation results. In this talk, two advanced

methods will be presented on analyzing long-timescale biomolecular dynamics from state-of-the-art

enhanced sampling simulations. One will be focused on mapping free energy landscapes and pathways

and the other will be focused on an intial effort in mapping kinetic networks. Analysis results on longtimescale

protein functional dynamics will be presented as well.