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Faculty and Staff
Faculty and Staff
Jiang Hualiang

Director of SIMM,PI
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555 Zuchongzhi Road, Zhang Jiang Hi-Tech Park, Pudong, Shanghai, P.R.China.

Dr. Hualiang Jiang is the current director of Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences. He also serves as the director of State Key Laboratory of Drug Research. Dr. Jiang's research interests are in computational chemistry/biology and drug design. He has been engaged in the establishment of the innovative drug research platform by integrating target discovery and drug design methods and technologies. He developed a series of new methods for drug target discovery and drug design, which have been widely used and drawn a great deal of attention from the research community. He has discovered drug lead compounds with novel structure for several important drug targets, among which some compounds are undergoing clinical and preclinical studies. Based on the methodology that closely combines the theoretical calculation and experimental validation, he has directed several research programs investigation the relationship between conformation changes of drug targets and their pharmacological functions, and revealed new functions and mechanisms of some important protein targets such as potassium ion channels and G-protein coupled receptors. He has published more than 200 research articles, and received a series of scientific prizes including the Second Class Prize of National Natural Science Award of China. He has serves editor or editorial board for several journals such as Journal of Medicinal Chemistry (associate editor). 

2/2014- Shanghai Institute of Materia Medica, Director, PI
12/2004- 2/2014 Shanghai Institute of Materia Medica, Vice Director, PI
11/1997-12/2004 Shanghai Institute of Materia Medica, PI
9/1995-11/1997 Shanghai Institute of Materia Medica, Associate Professor
7/1987-9/1989 Changzhou Chemical Research Institute, Assistant Professor

9/1992-7/1995 Shanghai Institute of Materia Medica, Chemistry, Ph.D.
9/1989-7/1992 East China Normal University, Chemistry, M.S.
9/1983-7/1987 Nanjing University, Chemistry, B.S.

Research Directions

The main research interest is drug design. Recently, the group has been focusing on the topics including ion channel, tyrosine kinase, lipid metabolism related pathway, new antibacterial (antiviral) target and epigenetics related important target discovery, molecular dynamics simulation, computer aided drug design, drug design methods, the development of absorption, distribution, metabolism, excretion and toxicity (ADME/T) prediction methods and bioinformatics related research.

Social Titles

2012-2015 National High Technology Research and Development Program 863 (Target Identification and Drug Discovery Technology) Chief Expert
2006-2014 Major national scientific research projects--Protein Science Member of Expert Committee
2009.6- the Major Research plan of the National Natural Science Foundation of China—“Research of cell signal transduction based on small-molecule probes” Member of Expert Committee
2013.1- Journal of Medicinal Chemistry Associate Editor
2006.1- ChemMedChem Member of Editorial Board

Awards & Honors

12/2007 the Second Class Prize of National Natural Science Award of China
10/2007 Award of Ho Lueng Ho Lee Foundation
12/2003 the First Class of Shanghai Award for Technological Invention
03/2009 Natural Science Award of Shanghai
01/2010 the First Class of Biological Chemistry Award of WuxiApptec


(1) Developing novel approaches for targets discovery and drug design
(2) Discovering compounds with clinical potential
(3) Studies of the dynamics-function relationship of drug targets

Grants & Research Projects

1.973, Ministry of Science and Technology (MOST), China,Molecular dynamics Simulation of proteins and protein complexes,2009.1-2013.12
2.Ministry of Health, China,Key technology for lead modification and optimization, 2009.1-2012.12
3.Ministry of Health, China, Drug development based on the structure and function of GPCR, 2013.1-2015.12
4.National Natural Science Foundation of China, Identification and application of new drug targets, new modulation mechanism and new modulation compounds, 2008.1-2013.12
5.National Natural Science Foundation of China, Small molecule intervention on epigenetic enzymes, 2013.1-2017.12
6.National Natural Science Foundation of China, Development of new drug design methods, 2013.1-2017.12


1. Jie Zhang, Hongchuan Liu, Kongkai Zhu,Shouzhe Gong, Shaynoor Dramsi, Ya-Ting Wang, Jiafei Li, Feifei Chen, Ruihan Zhang, Lu Zhou, Lefu Lan, Hualiang Jiang, Olaf Schneewind*, Cheng Luo*, Cai-Guang Yang*. Antiinfective therapy with a small molecule inhibitor of Staphylococcus aureus sortase. Proceedings of the National Academy of Sciences U.S.A. In press.  

2. Mingyue Zheng, Xian Liu, Yuan Xu, Honglin Li, Cheng Luo, Hualiang Jiang*. Computational methods for drug design and discovery: focus on China. Trends in Pharmacological Sciences 2013, 10, 549-559  

3. Fang Bai, Yechun Xu, Jing Chen, Qiufeng Liu, Junfeng Gu, Xicheng Wang Jianpeng Ma, Honglin Li*, José Nelson Onuchic*, Hualiang Jiang*. Free energy landscape of the binding process of Huperzine A to acetylcholinesterase. Proceedings of the National Academy of Sciences U.S.A. 2013, 110, 4273–4278  

4. Ping Li, , Zhuxi Chen, Haiyan Xu, Haifeng Sun, Hao Li, Hong Liu, Huaiyu Yang*, Zhaobing Gao*, Hualiang Jiang*, Min Li. The gating charge pathway of an epilepsy-associated potassium channel accommodates chemical ligands. Cell Research 2013, 23, 1106–1118  

5. Yun Du, Huaiyu Yang*, Yechun Xu, Xiaohui Cang, Cheng Luo, Yanyan Mao, Yuanyuan Wang, 4 Guangrong Qin, Xiaomin Luo, Hualiang Jiang*. Conformational Transition and Energy Landscape of ErbB4 Activated by Neuregulin1β: One Microsecond Molecular Dynamics Simulations. Journal of the American Chemical Society 2012, 134, 6720-6731 

6. Ye Yu, Zhi Chen, Wei Guang Li, Hui Cao, En-Guang Feng, Fang Yu, Hong Liu, Hualiang Jiang*, Tian-LeXu*. A Nonproton Ligand Sensor in the Acid-Sensing Ion Channel. Neuron 2010, 68, 61-72  

7. Xiaofeng Liu, Sisheng Ouyang, Biao Yu, Yabo Liu, Kai Huang, Jiayu Gong, Siyuan Zheng, Zhihua Li, Honglin Li*, Hualiang Jiang*. PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach. Nucleic Acids Research.2010, 38, W609-W614  

8. Huaiyu Yang, Ye Yu, Wei GuangLi, Fang Yu, Hui Cao, TianLe Xu*, Hualiang Jiang*. Inherent Dynamics of the Acid-sensing Ion Channel 1 Correlates with the Gating Mechanism. PLoS Biology 2009, 7, e1000151  

9. Honglin Li, Jin Huang, Lili Chen, Xiaofeng Liu, Tong Chen, Jin Zhu, Weiqiang Lu, Xu Shen, Jian Li*, Rolf Hilgenfeld*, Hualiang Jiang*. Identification of Novel Falcipain-2 Inhibitors as Potential Antimalarial Agents through Structure-Based Virtual Screening. Journal of Medicinal Chemistry. 2009, 52, 4936-4940  

10. Lingyang He, Liang Zhang, Xiaofeng Liu, Xianghua Li, Mingyue Zheng, Honglin Li, Kunqian Yu, Kaixian Chen, Xu Shen, Hualiang Jiang*, Hong Liu*. Discovering Potent Inhibitors Against the beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) of Helicobacter pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination. Journal of Medicinal Chemistry 2009, 52, 2465-2481