CPS 2025 — Colloquium of the Department of Chemical and Physical Sciences, University of Toronto Mississauga (Winter 2025 series)
Date:
Talk, Mississauga, ON, Canada — Department of Chemical and Physical Sciences, UTM (CC 3150)
Invited departmental colloquium, Chemical and Physical Sciences, University of Toronto Mississauga — January 15, 2025 (Winter 2025 series, room CC 3150). Supervisor: Dr. Sarah Rauscher.
Talk title: Not Just Proteins: Unraveling the Role of Water in Protein Dynamics and Allostery.
Abstract: Proteins are often studied as the star players, but they operate in a crowded aqueous environment. This talk made the case that water is a central actor: hydration shells, buried water networks, and explicit solvent in molecular dynamics. I outlined how we connect dynamics, free energy landscapes, and allostery using MD as a “computational microscope,” then summarized thesis projects on (1) crystal vs. solution environments and force-field benchmarks for a PDZ domain, (2) how crystal and solution conformational landscapes relate to time-resolved and ligand-stimulated experiments, and (3) water-mediated allostery (including heavy-water/VAC experiments). The narrative tied LAWS and crystallographic water analysis to the broader question of when simulations agree with structural biology across environments.