Research
Biomolecular Dynamics
Molecular dynamics (MD) simulations provide a powerful “computational microscope” that enables us to visualize and analyze biomolecular motions at atomic detail. Using this approach, we study the dynamics of a broad spectrum of biological systems, including soluble proteins, membrane proteins, nucleic acids, glycans, lipid membranes, and molecular motors, to elucidate the fundamental relationship between conformational dynamics and biological function.
Advances in computational modeling have also made it possible to predict protein-ligand binding through MD simulation, as well as to investigate enzymatic reaction mechanisms using quantum mechanical/molecular mechanical (QM/MM) methods.
By integrating simulations with experimental techniques such as NMR spectroscopy, single-molecule measurements, cryoEM/ET, and high-speed AFM, we aim to achieve a more comprehensive and quantitative understanding of biomolecular dynamics to uncover the fundamental principles that govern biological function. Furthermore, We want to understand molecular mechanisms underlying non-equilibrium biomolecular dynamics and chemo-mechanical coupling in molecular motors.
Dynamics and Functions of Biomolecules
