报告人：Chun Wu （吴春）

邀请人：兰岳恒

报告时间：2018年7月16日（星期一）下午:15:00-17:00

报告地点：主楼804

报告人简介：

Associate Professor with tenure (2018/9-)   Chem. & Biochem. /Mol. & Cell. Biosciences, Rowan University

Visiting Professor (2018/8-) Beijing Computational Science Research Center

M. S. (Computer Science) Ph. D. (Chemistry) 2005 - University of Delaware

M. S. (Analytical Chemistry) 1999 - Xiamen University

B. S. (Chemistry) 1995 - Xiamen University

报告摘要：

Homology modeling, molecular docking  and molecular dynamics (MD) simulations are powerful  computational  tools  to  gain  insights  on  how  drugs  work  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 virtual screening.

2). Probing the binding of anticancer ligands to DNA/RNA G-quadruples using all-atom free ligand binding MD simulations.

3.) Probing the activation mechanism GPCR (Adreno- Dopamine-, Opioid- etc.) receptors using MD simulations with explicit membrane.