Developments of enhanced sampling and statistical methods and applications in Drug Permeation and Dynamics of Highly Curved Lipid Bilayer (Hybrid)

Friday, March 25, 2022 - 3:20pm
Event Type: 

Dr. Rui Sun

Dr. Rui Sun, University of Hawaii, Manoa

Host: Dr. Windus 

Abstract: This presentation will introduce our molecular dynamics study on the dynamics of the cellular membrane and its interaction with bioactive molecules. Two topics, the passive permeation of small molecule drugs and the dynamics of lipid bilayers in a highly-curved environment, will be discussed. In addition to the biophysical insight gained from this research, the presentation will also focus on the enhanced sampling method (e.g., transition-tempered metadynamics) and statistical models (e.g., hidden Markov state model) developed.

Background: 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. Rui joined the faculty of the Department of Chemistry in August 2017.

Zoom Link: