"Extending Sampling in Molecular Dynamics with Two Case Studies: Membrane Permeation and Bimolecular Collision."

Prof. Rui Sun

University of Hawaii

Co-Hosts: Dr. Jim Evans and Dr. Theresa Windus

Abstract: TBA

Bio: Rui Sun received his B.S. degree in Chemistry in 2009 from Shandong University in China. He received his Ph.D. in Chemistry from Texas Tech University in 2014, working with Dr. William L. Hase on studying gas phase reactions mechanism and solvent effect in condensed phase reaction with ab initio molecular dynamics simulation. He then worked as a postdoctoral scholar in the laboratory of Gregory A. Voth at the University of Chicago developing enhanced sampling methodology to assist biophysical simulations and biochemical reactions. During his postdoctoral appointment, Rui also collaborated with Eli Lilly and Company working on small molecule drug permeation with the support of its Scientific and Technical Advisory Board Award.