Research Focus

1. Modeling protein structure
2. Simulating protein function and mechanism
3. Structure-based drug discovery and design
4. Theoretical study on intermolecular interaction
5. Method and software development for drug discovery and design

Selected Publications in 2007

1. Huaiyu Yang, Yechun Xu, Weiliang Zhu*, Kaixian Chen and Hualiang Jiang*, Detailed Mechanism for AmtB Conducting NH4+/NH3: Molecular Dynamics Simulations,  Biophysics Journal, 2007, 92, 877-885.
2. Wei Fu, Jianhua Shen, Xiaomin Luo, Weiliang Zhu*, Jiagao Cheng, Kunqian Yu, James M. Briggs, Guozhang Jin, Kaixian Chen and Hualiang Jiang*,Dopamine D1 Receptor Agonist and D2 Receptor Antagonist Effects of the Natural Product (-)-Stepholidine (SPD): Molecular Modeling and Dynamics Simulations, Biophysics Journal, 2007, 93, 1431-1441.
3.  Chunshan Gui, Weiliang Zhu*, Gang Chen, Xiaomin Luo, Oi Wah Liew, Chum Mok Puah, Kaixian Chen, and Hualiang Jiang*, Understanding the Regulation Mechanisms of PAF Receptor by Agonists and Antagonists: Molecular Modeling and Molecular Dynamics Simulation Studies, Proteins: Structure, Function, and Bioinformatics, 2007, 67, 41–52.
4. Zhili Zuo, Chen Gang, Hanjun Zou, Puah Chum Mok, Weiliang Zhu*, Kaixian Chen, Hualiang Jiang, Why does β-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies, Computational Biology and Chemistry, 2007, 31, 186–195.
5. Jiagao Cheng, Zhen Gong, Weiliang Zhu*, Yun Tang, Weihua Li, Zhong Li, Hualiang Jiang*, Cation sitting in aromatic cages: ab initio computational studies on tetramethylamonium–(benzene)n (n=3-4) complexes, JPOC, 2007, 20, 448-453.