Bridging Scales in Structural Biology via Integration of Multiscale Modeling, Enhanced Sampling, and Experimental Data

Bridging Scales in Structural Biology via Integration of Multiscale Modeling, Enhanced Sampling, and Experimental Data
Date & Time: 
Friday, April 22, 2022 - 09:00 to 10:00
Yong Wang, Zhejiang University
Hosted via Zoom

Zoom ID: 984 6384 2049
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The structure → dynamics → function relationship is one of the most fascinating topics in biophysics and structural biology. Molecular modeling and simulation are very powerful tools to understand 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 particularly 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 mitochondrial chaperone complexes.


Dr. Yong Wang earned his Ph.D. degree of Biochemistry from the University of Copenhagen in 2016. He holds dual bachelor degrees in Computer Science and Chemistry from Jilin University and an MSc degree in Analytical Chemistry from the University of Chinese Academy of Sciences. He was promoted to Assistant Professor at the University of Copenhagen in 2020. After eight years in Denmark, he moved back to China last summer and joined Zhejiang University as a first-class “100-talent” researcher. His work aims to answering basic biophysical questions from the perspective of biomolecular dynamics using multi-scaled modeling, enhanced sampling methods, and the integrative of both particularly with experimental data (such as NMR, cryoEM, mass spectrometry, NMR, small-angle X-ray scattering, etc.) in close collaboration with many international wet labs. He is fascinated with using molecular modeling and simulations to integrate and explain experimental data for large biomolecular machines.

Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai