Enhanced Sampling for Rare Events in Molecular Simulation
Dr. Tang-Qing Yu
Courant Institute of Mathematical Science, New York University

Rare events in molecular simulation are those with extremely low probability to show but interesting and matters for calculation of many quantities such as phase transition rate. This talk is to introduce several enhanced sampling methods, i.e. temperature-accelerated MD, string method and Markovian milestoning simulation, including their theoretical basis and applications.

About the Speaker

Dr. Yu is currently a postdoc in Courant Institute of Mathematical Science, New York University. He got his bachelor in chemical physics  from USTC in 2006 and his Ph.D. in theoretical/computational chemistry from New York University in 2012. His research interest is developing enhanced sampling methods for molecular simulation, and analyzing MD data using machine-learning approaches. The results are published in Nature, PRL, JACS etc top-flight journals.

2016-01-22 10:30 AM
Room: A203 Meeting Room
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