报告题目：Computer Aided Drug Design (CADD) targeting Virus, cancers and signal transduction pathways

报告人：Chun Wu 副教授, Rowan University

时间：8月5日 下午14:30

地点：曾呈奎楼3楼B311

报告摘要：

Molecular docking and molecular dynamics (MD) simulations are powerful computational tools to gain insights on how drugs work at molecular level and thus enable us to do rational drug design. Using these computational tools, a large number of CADD projects have been carried out in my labs. In this talk, several examples will be discussed: 1). Developing novel anti-virus drug against herpes simplex virus type I (HSV-1) entry using molecular docking. 2.) Probing the activation mechanism of nuclear receptor (PPAR) using MD simulations followed by Dynamical Network Analysis/Normal Mode Analysis. 3). Probing the binding mechanism of anticancer ligands to DNA/RNA G-quadruples using all-atom free ligand binding MD simulations, followed by thermodynamics and kinetics analysis (Markov State Model).

报告人简介：

Chun Wu副教授主要从事理论计算化学和分子动力学，药物设计等方面的研究。他于2005年博士毕业于University of Delaware，2002在SUNY Buffalo化学系做研究助理，2013-2018年在Rowan University 化学与生物工程院做研究助理，现任Rowan University副教授一职。至今，在PNAS, JACS,等刊物上发表高水平学术论文超过60篇，文章引用6000多次。