Lab of Computational Chemistry and Drug Design
Wu Group


Professor Wu Yundong, Fellow of the Chinese Academy of Sciences, is the academic leader of our lab. Taking advantage of an interdisciplinary perspective, such as computational chemistry, organic chemistry, biochemistry, structural biology, and bioinformatics, our research are focused on areas such as new drug design, protein-protein interactions, structure prediction of polypeptides, mechanism of chemical reactions, and development of new theoretical models and methods. Molecular dynamics simulation is employed in the study of some important proteins, to predict the structure and to understand the mechanism of protein-protein interactions. In the area of drug design, we discover drug leads via virtual screening followed by structural optimization, with computational docking techniques. We are also developing new modeling methods and simulation tools with autonomous intellectual property. In structural biology, we resolve crystal structure of specific proteins to provide new target for drug discovery. In bio-physical chemistry, we build up a biological detecting platform which consists of MS, ITC and CD, to detect specific protein-protein interactions, and interaction between protein and small molecules. With integrative use of different methods, we broaden our perspective and have a more precise and accurate understanding of a scientific problem on molecular level.

The on-going subjects include: 

1)   Small molecule inhibitor screening based on structure and function prediction of WD40-repeat proteins.  

2)   Designing small molecules for the treatment of Alzheimer’s disease, which is caused by accumulation of A-beta.  

3)   Development of new modeling methods and simulation tools with autonomous intellectual property.  

4)   Designing small molecules for cancer treatments.  

5)   Mechanism of asymmetric synthesis and catalytic reactions.