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

Speaker: Assoc.Prof. Chun Wu, Rowan University

Date: 2019-08-05, 14:30 PM

Location: Zengchengkui Building, Room B311

Abstract：

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).