Our group is broadly interested in using molecular dynamics simulation along with enhanced sampling methods to understand the long-time dynamics of biological macromolecules, including proteins and nucleic acids. In order to extend the scope of molecular simulations, we integrate multiple levels of modeling from the quantum scale up to the continuum scale. We hope to use this framework to understand how rich and complex biochemical phenomena arise from the cumulative interactions of atoms. Currently, our efforts are focused on three areas (1) enzyme-catalyzed reaction mechanisms and kinetics from hybrid quantum mechanics molecular mechanics (QM/MM) simulations; (2) the nucleation and seeding mechanism for intrinsically disordered protein aggregation; (3) the energetics and kinetics of ligand-protein interactions. (See our Research page for more information).