Title: Mapping Long Timescale Molecular Dynamics
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.