题  目：Seeing Protein Dancing in a Longer Timescale -- via Computational Integration Structural Biology

主  讲：王勇 教授

时  间：2023年3月1日(周三) 上午10:00-11:30

地  点：学习书坊（琳恩图书馆二楼）

摘  要：The structureàdynamicsàfunction relationship is one of the most fascinating topics in biophysics and structural biology. Molecular modeling and simulation are very powerful tools to undertand this relationship by directly “seeing” the microscopic motions spatially and temporally. There is however still a big gap between the simulation and reality time scales for large biomolecules. Many methods, including multiscale modeling and enhanced sampling, have been made to bridge the gap. My presentation will cover three related topics: 1) Multiscale modeling to elucidate the mechanism of multi-domain protein folding and multi-state conformational switching; 2) Enhanced sampling of the free energy landscape and particularlly kinetics (e.g. kon and koff) of protein dynamics and ligand binding; 3) Integrative structural biology by combining of the former two and experimental data for ensemble modeling of the large protein complexes.