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Faculty and Staff
Faculty and Staff
Zhu Weiliang

Director of Drug Discovery and Design Center,PI
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Mailing Address:
555 Zu Chong Zhi Road,Zhang Jiang Hi-Tech Park, Pudong, Shanghai

Prof. Zhu is currently a principal investigator at Shanghai Institute of Materia Medica, Chinese Academy of Sciences (CAS), and a professor at University of Chinese Academy of Sciences (UCAS).

His group focuses on two areas: (1) basic research and method development of molecular modeling and drug design, and (2) drug discovery and lead optimization. The main purpose of the research is to improve the efficacy and success rate of drug design through the deep understanding of the dynamic interactions between the target proteins and ligands. The target proteins studied in his group are mostly related to the diseases of tumor, diabetes and infection. Prof Zhu has published more than 200 peer reviewed papers and filed more than 50 patents.


1995 - 1998 Ph. D., Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China

1986 - 1988 M. Sci., Suzhou University, China

1979 - 1983 B. Sci., Yangzhou University (Yangzhou Normal College), China


2009 - to date Director, Drug Discovery and Design Centre, Shanghai Institute of Materia Medica, CAS

2004 - to date Professor and Principal Investigator, Drug Discovery and Design Centre, Shanghai Institute of Materia Medica, CAS

1998 - 2004 Visiting Lecturer/Lecturer and Research Scientist, Technology Centre for Life Sciences and School of Chemical and Life Sciences, Singapore Polytechnic

1983 - 1995 Lecturer, Yangzhou University

Research Directions

Molecular modeling, drug design, medicinal chemistry

Social Titles

Acta Pharmaceutica Sinica (Member of Editorial Board);

Future Medicinal Chemistry (Member of Editorial Board);

Journal of Medicinal Chemistry (Member of Editorial Advisory Board);

Bioorganic & Medicinal Chemistry Letters (Member of Advisory Board).

Awards & Honors


1. Halogen Bond and Its Effect on Druggability

The nature and characteristics of the halogen bonding (XB) between organohalogen drugs and target proteins were studied by computational chemistry and cheminformatics approaches. The study is helpful for better understanding the IUPAC definition of halogen bond. With database search and statistics study, the effect of XB on druggability of organohalogens was investigated. The scoring function for XB was successfully developed, which could be run on the supercomputer Tianhe 2 with more than 1 million cores with high parallelization efficacy. Repositioning study of existing organohalogen drugs was successfully performed with the XB scoring function. More than 30 papers related to XB and its application have been published in various journals including J. Med. Chem., J. Chem. Inf. Model., J. Phys. Chem. B.

2. New Method for Protein and Protein-Ligand Simulations

A new molecular simulation method, namely NUMD, was developed by a combination of NMA and umbrella sampling molecular simulation (MD) simulation, which can be used to study the transition pathway of large scale protein motion and associated free energy change along the pathway. A new replica exchange MD simulation (REMD) method, namely vsREMD, was developed for improving conformation sampling efficiency, which can be used to predict the drug-target binding affinity. With the new methods, simulations were performed to interpret the structure-function relationship of several target proteins. More than 20 papers related the MD simulation study have been published in various journals including J. Phys. Chem. B., J. Chem. Phys., Phys. Chem. Chem. Phys.

3. Lead Discovery and Optimization.

With different strategy and method of molecular modelling and drug design, virtual screening and lead optimization were performed for discovering ligands of the target proteins against cancer, diabetes and infectious diseases. The first reported inhibitor (DCZ0415) of the potential new target protein TRIP13 for multiple myeloma and the first ligand (TSG12) of the potential new target protein TG2 for anti-asthma were discovered. Two existing drugs were repositioned for inhibiting B-Raf V600E mutant and ribonucleotide reductase, respectively. Reaction mechanism of some novel synthetic reactions were explored by using quantum chemistry methods. More than 20 papers have been published by various journals including J. Med. Chem., Cancer Res., J. Virology, Sci. Trans. Med., JACS, Angew. Chem. Int. Ed., Green Chem., Org. Lett.

4. Software and Webserver

Software and webserver were developed for drug discovery and development, including graphic software D3Pharma for drug design, webserver D3Pockets for pocket prediction, webserver DockingDataBank for multiple-target and multiple-pocket based virtual screening, webserver D3Targets-2019-nCoV for COVID-19 and so on.

Grants & Research Projects

1.National Natural Science Foundation of China, Project Leader, 2019-2022

2.Chinese Pharmaceutical Association - Yiling Biopharmaceutical Innovation Project, Project Leader, 2019-2022

3.National Development Key Project, Subproject Leader, 2016-2021

4.National Natural Science Foundation of China, Project Leader, 2016-2019



1.Jinan Wang*, Cheng Peng, Yuqu Yu, Zhaoqiang Chen, Zhijian Xu, Tingting Cai, Qiang Shao, Jiye Shi, Weiliang Zhu*, Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation, Biophysical Journal, 2020, 118, 1009-1018 

2.Yingcong Wang1, Jing Huang1, Bo Li1, Han Xue1, Guido Tricot, Liangning Hu, Zhijian Xu, Xiaoxiang Sun, Shuaikang Chang, Lu Gao, Yi Tao, Hongwei Xu, Yongsheng Xie, Wenqin Xiao, Dandan Yu, Yuanyuan Kong, Gege Chen, Xi Sun, Fulin Lian, Naixia Zhang, Xiaosong Wu, Zhiyong Mao, Fenghuang Zhan, Weiliang Zhu* and Jumei Shi*, A Small-Molecule Inhibitor Targeting TRIP13 Suppresses Multiple Myeloma Progression, Cancer Research, 2020, 80(3), 536-548 

3.Zhengdan Zhu, Guimin Wang, Zhijian Xu, Zhaoqiang Chen, Jinan Wang, Jiye Shi and Weiliang Zhu, Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic r-hole, Phys. Chem. Chem. Phys. 2019,21,15106-15119 

4.Zhaoqiang Chen, Xinben Zhang, Cheng Peng, Jinan Wang, Zhijian Xu,* Kaixian Chen, Jiye Shi, and Weiliang Zhu, D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics, J. Chem. Inf. Model. 2019, 59, 3353-3358 

5.Peng Liu, Bo Li,* Mengyu Xi, Zhaoqiang Chen, Haiguo Sun, Xiajuan Huan, Xuejun Xu, Yong Zhang, Kun Zou, Xiangrui Jiang, Zehong Miao, Jinggen Liu, Jingshan Shen, Kaixian Chen, Weiliang Zhu*. Metal-free quinolylation of the primary amino groups of amino acid derivatives and peptides with dihydrooxazolo[3,2-a]quinoliniums. Green Chemistry, 2019 July 12, 21, 4231 – 4237 

6.Peng Liu1, Xiangling Chen1, Jianming Zhu, Bo Li*, Zhaoqiang Chen, Guimin Wang, Haiguo Sun, ZhijianXu, Zhixin Zhao, Chen Zhou, ChengyingXie*, Liguang Lou*, Weiliang Zhu*, Design, synthesis and pharmacological evaluation of novel Hsp90 N-terminal inhibitors without induction of heat shock response. ChemistryOpen, 2019 Mar 28;8(3):344-353 

7.Yuanyuan Kong1, Bo Li1, Shuaikang Chang, Lu Gao, ZhijianXu, Wan He, Guang Yang, BingqianXie, Gege Chen, Liangning Hu, Kang Lu, Yingcong Wang, Xiaosong Wu, Weiliang Zhu*, and Jumei Shi*. DCZ0814 induces apoptosis and G0/G1 phase cell cycle arrest in myeloma by dual inhibition of mTORC1/2. Cancer Manag Res, 2019 May 27;11:4797-4808 

8.Yuqi Yu, Jinan Wang, Zhaoqiang Chen, Guimin Wang, Zhijian Xu, Qiang Shao, Jiye Shi, Weiliang Zhu. Substrate transport is mediated not only by P-glycoprotein but also by lipid penetration. bioRxiv, 2019, DOI: http://dx.doi.org/10.1101/713503. 

9.Zhijian Xu*, Qian Zhang, Jiye Shi, Weiliang Zhu*, Underestimated noncovalent interactions in Protein Data Bank. J. Chem. Inf. Model. 2019, 59 (8), 3389-3399. 

10.Wenqin Xiao1, Zhijian Xu1, Shuaikang Chang1, Bo Li, Dandan Yu, Huiqun Wu, Yongsheng Xie, Yingcong Wang, Bingqian Xie, Xi Sun, Yuanyuan Kong, Xiucai Lan, Wenxuan Bu, Gege Chen, Lu Gao, Xiaosong Wu, Jumei Shi*, Weiliang Zhu*, Rafoxanide, an organohalogen drug, triggers apoptosis and cell cycle arrest in multiple myeloma by enhancing DNA damage responses and suppressing the p38 MAPK pathway. Cancer Lett. 2019, 444, 45-59. 

11.Cheng Peng1,2, Jinan Wang*,1, Yuqi Yu1,2, Guimin Wang1,2, Zhaoqiang Chen1,2, Zhijian Xu1, Tingting Cai1, Qiang Shao1, Jiye Shi3 & Weiliang Zhu*. Improving the accuracy of predicting protein–ligand binding-free energy with semiempirical quantum chemistry charge. Future Med. Chem. 2019,11(4), 303–321 

12.Yunxiang Wu1, Zhaoqiang Chen1, Yaxi Yang, Weiliang Zhu*, Bing Zhou*,Rh(III)-catalyzed Redox-Neutral Unsymmetrical C-H Alkylation and Amidation Reactions of N-Phenoxyacetamides, J. Am. Chem. Soc, 2018,140,42-45 

13.Tongchao Liu1, Zhengdan Zhu1, Huanming Ren, Yabin Chen, Guohua Chen, Maosheng Cheng, Dongmei Zhao*, Jingkang Shen, Weiliang Zhu*, Bing Xiong*, Yue-Lei Chen*,Efficient syntheses of alpha- and beta- C-nucleosides and the origin of anomeric selectivity, Org. Chem. Front, 2018,5,1992-1999 

14.Lu Gao1, Bo Li1, Guang Yang1, Peng Liu, Xiucai Lan, Shuaikang Chang, Yi Tao, Zhijian Xu, Bingqian Xie, Xi Sun, Yingcong Wang, Liangning Hu, Dandan Yu, Yongsheng Xie, Wenxuan Bu, Xiaosong Wu, Weiliang Zhu*, Jumei Shi*,Dual inhibition of mTORC1/2 by DCZ0358 induces cytotoxicity in multiple myeloma and overcomes the protective effect of the bone marrow microenvironment., Cancer Lett, 2018, 421,135-144 

15.Yongsheng Xie1, Bo Li1, Wenxuan Bu, Lu Gao, Yong Zhang, Xiucai Lan, Jun Hou, Zhijian Xu, Shuaikang Chang, Dandan Yu, Bingqian Xie, Yingcong Wang, Houcai Wang, Yiwen Zhang, Xiaosong Wu, Weiliang Zhu*, Jumei Shi*,Dihydrocelastrol exerts potent antitumor activity in mantle cell lymphoma cells via dual inhibition of mTORC1 and mTORC2, Int J Oncol, 2018, 53(2): 823-834 

16.Dandan Yu1, Yong Zhang1, Gege Chen, Yongsheng Xie, Zhijian Xu, Shuaikang Chang, Liangning Hu, Bo Li, Wenxuan Bu, Yingcong Wang, Wenqin Xiao, Xi Sun, Gaomei Chang, Lu Gao, Sujing Qiang, Xiaosong Wu, Weiliang Zhu*, Jumei Shi*,Targeting the PI3K/Akt/mTOR signaling pathway by pterostilbene attenuates mantle cell lymphoma progression, Acta Biochim Biophys Sin (Shanghai), 2018, 50(8), 782-792 

17.Xiangling Chen1, Peng Liu1, Quanren Wang, Yun Li, Li Fu, Haoyu Fu, Jianming Zhu,Zhaoqiang Chen, Weiliang Zhu*, Chengying Xie*, Liguang Lou*,DCZ3112, a novel Hsp90 inhibitor, exerts potent antitumor activity against HER2-positive breast cancer through disruption of Hsp90-Cdc37 interaction, Cancer Letters, 2018, 434, 70-80 

18.Lei-Miao Yin, Yu-Dong Xu, Ling-Ling Peng, Ting-Ting Duan, Jia-Yuan Liu, Zhijian Xu, Wen-Qian Wang, Nan Guan, Xiao-Jie Han, Hai-Yan Li, Yu Pang, Yu Wang, Zhaoqiang Chen, Weiliang Zhu, Linhong Deng, Ying-Li Wu, Guang-Bo Ge, Shuang Huang, Luis Ulloa,* Yong-Qing Yang*, Transgelin-2 as a therapeutic target for asthmatic pulmonary resistance, Science Translational Medicine, 2018, 10, 1-10 

19.Qian Zhang, Zhijian Xu*, Jiye Shi, Weiliang Zhu*, The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design. J. Chem. Inf. Model. 2017, 57, 1529-1534. 

20.Qian Zhang, Zhijian Xu*, and Weiliang Zhu*, The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design. J. Chem. Inf. Model. 2017, 57, 22-26. 

21.Gaomei Chang1, Wenqin Xiao1, Zhijian Xu1, Dandan Yu, Bo Li, Yong Zhang, Xi Sun, Yongsheng Xie, Shuaikang Chang, Lu Gao, Gege Chen, Liangning Hu, Bingqian Xie, Bojie Dai, Weiliang Zhu*, and Jumei Shi*., Pterostilbene Induces Cell Apoptosis and Cell Cycle Arrest in T-Cell Leukemia/Lymphoma by Suppressing the ERK1/2 Pathway. BioMed Research International 2017, 2017, 11. 

22.Gege Chen1, Zhijian Xu1, Gaomei Chang1, Jun Hou, Liangning Hu, Yiwen Zhang, Dandan Yu, Bo Li, Shuaikang Chang, Yongsheng Xie, Yong Zhang, Rong Wei, Huiqun Wu, Wenqin Xiao, Xi Sun, Yi Tao, Lu Gao, Bojie Dai*, Jumei Shi*, and Weiliang Zhu*, The blueberry component pterostilbene has potent anti-myeloma activity in bortezomib-resistant cells. Oncol. Rep. 2017, 38, 488-496. 

23.Bo Li,1 Susu Xue,1 Yang Yang,1 Jia Feng,1 Peng Liu, Yong Zhang, Jianming Zhu, Zhijian Xu, Adrian Hall, Bo Zhao,* Jiye Shi,* and Weiliang Zhu,* Regioselectivity and Mechanism of Synthesizing N-Substituted 2-Pyridones and 2-Substituted Pyridines via Metal-Free C-O and C-N Bond-Cleaving of Oxazoline[3,2-a]pyridiniums, Sci Rep. 2017, 7, 41287. 

24.Liangning Hu,1 Huiqun Wu,1 Bo Li,1 Dongliang Song, Guang Yang, Gege Chen, Bingqian Xie, Zhijian Xu, Yong Zhang, Dandan Yu, Jun Hou, Wenqin Xiao, Xi Sun, Gaomei Chang, Yiwen Zhang, Lu Gao, Bojie Dai, Yi Tao,* Jumei Shi,* and Weiliang Zhu,* Dihydrocelastrol inhibits multiple myeloma cell proliferation and promotes apoptosis through ERK1/2 and IL-6/STAT3 pathways in vitro and in vivo, Acta Biochim Biophys Sin (Shanghai). 2017, 49(5): 420-427. 

25.Haiyan Cai, Ting Wang, Zhuo Yang, Zhijian Xu, Guimin Wang, He-Yao Wang*, Weiliang Zhu*, and Kaixian Chen, Combined Virtual Screening and Substructure Search for Discovery of Novel FABP4 Inhibitors. J. Chem. Inf. Model. 2017, 57 (9), 2329-2335. 

26.Guimin Wang1, Xiang Wang1, Jianming Zhu1, Binbin Guo, Zhuo Yang, Zhijian Xu, Bo Li, Heyao Wang*, Linghua Meng*, Weiliang Zhu*, Jian Ding, Docking-based structural splicing and reassembly strategy to develop novel deazapurine derivatives as potent B-RafV600E inhibitors. Acta Pharmacol. Sin. 2017, 38 (7), 1059-1068. 

27.Yuqi Yu, Jinan Wang, Zhaoqiang Chen, Guimin Wang, Qiang Shao*, Jiye Shi*, Weiliang Zhu*, Structural insights into HIV-1 protease flap opening processes and key intermediates. RSC Adv. 2017, 7: 45121-45128. 

28.Yunxiang Wu1, Zhaoqiang Chen1, Yaxi Yang, Weiliang Zhu*, Bing Zhou*, Rh(III)-catalyzed Redox-Neutral Unsymmetrical C-H Alkylation and Amidation Reactions of N-Phenoxyacetamides. J. Am. Chem. Soc. 2018, 140(1), 42-45. 

29.Minjie Gao, 1 Bo Li, 1 Xi Sun, 1 Yunfei Zhou, Yingcong Wang, Van S. Tompkins, Zhijian Xu, Nekitsing Indima, Houcai Wang, Wenqin Xiao, Lu Gao, Gege Chen, Huiqun Wu, Xiaosong Wu, Yuanyuan Kong, Bingqian Xie, Yiwen Zhang, Gaomei Chang, Liangning Hu, Guang Yang, Bojie Dai, Yi Tao*, Weiliang Zhu* and Jumei Shi*, Preclinical activity of DCZ3301, a novel aryl-guanidino compound in the therapy of multiple myeloma, Theranostics, 2017; 7(15): 3690-3699. 

30.Xi Sun1, Bo Li1, Bingqian Xie1, Zhijian Xu, Gaomei Chang, Yi Tao, Yong Zhang, Shuaikang Chang, Yingcong Wang, Dandan Yu, Yongsheng Xie, Tingye Li, Houcai Wang, Gege Chen, Liangning Hu, Jun Hou, Yiwen Zhang, Wenqin Xiao, Lu Gao, Weiliang Zhu* and Jumei Shi*, DCZ3301, a novel cytotoxic agent, inhibits proliferation in diffuse large B cell lymphoma via the STAT3 pathway, Cell Death Dis., 2017, 8(10):e3111. 

31.Kun Zou, Zhao Li, Yong Zhang, Hao-yue Zhang, Bo Li*, Wei-liang Zhu, Ji-ye Shi*, Qi Jia*, Yi-ming Li. Advances in the study of berberine and its derivatives: a focus on anti-inflammatory and anti-tumor effects in the digestive system, Acta Pharmacol Sin., 2017, 38, 157–167 

32.Zhaoqiang Chen1, Guimin Wang1, Zhijian Xu*, Jinan Wang, Yuqi Yu, Tingting Cai, Qiang Shao, Jiye Shi*, and Weiliang Zhu*, How do Distance and Solvent Affect the Halogen Bonding Involving Negatively Charged Donors? J. Phys. Chem. B 2016, 120 (34), 8784-8793. 

33.Yisu Li1, Binbin Guo1, Zhijian Xu*, Bo Li, Tingting Cai, Xinben Zhang, Yuqi Yu, Heyao Wang*, Jiye Shi, Weiliang Zhu*, Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay. Scientific Reports 2016, 6, 31074. 

34.Guimin Wang1, Zhaoqiang Chen1, Zhijian Xu*, Jinan Wang, Yang Yang, Tingting Cai, Jiye Shi*, Weiliang Zhu*, Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study. J. Phys. Chem. B 2016, 120 (4), 610-620. 

35.Xia Liu1, Zhijian Xu1, Chuanwei Hou1, Meng Wang, Xinhuan Chen, Qinghui Lin, Rui Song,Meng Lou, Lijun Zhu, Yunqing Qiu, Zhi Chen, Chunhao Yang*, Weiliang Zhu*, Jimin Shao*, Inhibition of hepatitis B virus replication by targeting ribonucleotide reductase M2 protein. Biochem. Pharmacol. 2016, 103, 118-128. 

36.Jinan Wang, Qiang Shao*, Benjamin P. Cossins, Jiye Shi*, Kaixian Chen & Weiliang Zhu*,Thermodynamics calculation of protein-ligand interactions by QM/MM polarizable charge parameters. J Biomol Struct Dyn.2016,34,163-176. 

37.Yuqi Yu, Jinan Wang, Qiang Shao*, Jiye Shi*, Weiliang Zhu*. The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: A microscopic view. Sci. Rep. 2016, 6,19500. 

38.Yunfei Zhou, Jianming Zhu, Bo Li,* Yong Zhang, Jia Feng, Adrian Hall, Jiye Shi,* Weiliang Zhu*. Access to Different Isomeric Dibenzoxazepinones through Copper-Catalyzed C-H Etherification and C-N Bond Construction with Controllable Smiles Rearrangement, Org Lett. 2016, 18, 380-383. 

39.Jianming Zhu1, Xiaolong Li1, Guimin Wang, Bo Li,* Zhijian Xu, Shikai Tian, Adrian Hall, Jingshan Shen, Jiye Shi,* Weiliang Zhu*. Facile Synthesis of Substituted 4-Alkoxy-2-oxazolines and Exploration of the Reaction Mechanism, Synthesis 2016, 48, 1331-1343. 

40.Guimin Wang, Weiliang Zhu*.Molecular docking for drug discovery and development: a widely used approach but far from perfect, Future medicinal Chemistry, 2016, 8(14):1707-1710 

41.Bingqian Xie1, Zhijian Xu1, Guang Yang, Gege Chen, Bo Li, Liangning Hu, Wenqin Xiao, Xi Sun, Minjie Gao, Lu Gao, Xiaosong Wu, Yi Tao*, Weiliang Zhu*, and Jumei Shi* , Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro. Acta Biochim Biophys Sin (Shanghai) 2016, 48 (12), 1135-1137. 

42.Zhao Li,1 Jia Feng,1 Kun Zou, Zhuo Yang, Yong Zhang, Zhijian Xu, Bo Li,* Jiye Shi,* Yiming Li, Weiliang Zhu,* Kaixian Chen. Facile Synthesis of 7-epi-Taxane and Its Derivatives and Preliminary Evaluation of Anticancer Activity, Chin. J. Chem. 2016, 34, 1165—1176. 

43.Yang Yang, Zhijian Xu*, Zhengyan Zhang, Zhuo Yang, Yingtao Liu, Jinan Wang, Tingting Cai, Shujin Li, Kaixian Chen, Jiye Shi*, Weiliang Zhu*, Like-Charge Guanidinium Pairing between Ligand and Receptor: An Unusual Interaction for Drug Discovery and Design J. Phys. Chem. B 2015, 119(36), 11988-11997. 

44.Yuqi Yu, Jinan Wang, Qiang Shao*, Jiye Shi*, Weiliang Zhu*,·Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir. Scientific Reports, 2015,5,10517 

45.Yuqi Yu,1 Jinan Wang,1 Qiang Shao*, Jiye Shi*, Weiliang Zhu*, Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation. J. Chem. Phys. 2015, 142(12),125105 

46.Jinan Wang, Qiang Shao*, Benjamin P Cossins, Jiye Shi*, Kaixian Chen, Weiliang Zhu*, Thermodynamics calculation of protein–ligand interactions by QM/MM polarizable charge parameters. Journal of biomolecular Structure & Dynamics 2015; DOI:10.1080/07391102.2015.1019928 

47.Zhuo Yang1, Yingtao Liu1, Zhaoqiang Chen, Zhijian Xu*, Jiye Shi*, Kaixian Chen, Weiliang Zhu*, A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions. Journal of molecular modeling 2015, 21 (6), 1-21. 

48.Xiuming Xiong, Zhaoqiang Chen, Benjamin P. Cossins, Zhijian Xu, Qiang Shao, Kai Ding, Weiliang Zhu*, Jiye Shi*, Force fields and scoring functions for carbohydrate simulation, Carbohydrate Research, 2015, 401, 73–81 

49.Bing Zhou,* Zhaoqiang Chen, Yaxi Yang,* Wen Ai, Huanyu Tang, Yunxiang Wu, Weiliang Zhu,* and Yuanchao Li, Redox-Neutral Rhodium-Catalyzed C[BOND]H Functionalization of Arylamine N-Oxides with Diazo Compounds: Primary C(sp3)[BOND] H/C(sp2)[BOND]H Activation and Oxygen-Atom Transfer, Angew. Chem. Int. Ed., 2015, 41, 12121-12126 

50.Meining Wang, Yang Yang, Zhoulong Fan, Zhen Cheng,* Weiliang Zhu* and Ao Zhang*, Pd-catalyzed a-selective C(sp3)–H acetoxylation of amides through an unusual cyclopalladation mechanism, ChemComm, 2015, 51, 3219--3222 

51.Tao Jiang, Yuren Zhou, Zhuxi Chen, Peng Sun, Jianming Zhu, Qiang Zhang, Zhen Wang, Qiang Shao, Xiangrui Jiang,* Bo Li,* Kaixian Chen, Hualiang Jiang, Heyao Wang,* Weiliang Zhu, and Jingshan Shen. Design, Synthesis, and Pharmacological Evaluation of Fused β?Homophenylalanine Derivatives as Potent DPP?4 Inhibitors. ACS Med. Chem. Lett. 2015, 6, 602-606 

52.Tao Jiang,  Yuren Zhou, Jianming Zhu,  Zhuxi Chen, Peng Sun, Qiang Zhang, Zhen Wang, Qiang Shao, Xiangrui Jiang*, Bo Li*, Heyao Wang*, Weiliang Zhu, and Jingshan Shen. Design, Synthesis, and Pharmacological Evaluation of Highly Potent and Selective Dipeptidyl Peptidase-4 Inhibitors. Arch. Pharm. Chem. Life Sci. 2015, 348, 1–9 

53.Guoxin Du, Li Feng, Zhuo Yang, Jiye Shi, Cheng Huang, Fujiang Guo, Bo Li, Weiliang Zhu,* Yiming Li*. Separation and peroxisome proliferator-activated receptor-c agonist activity evaluation of synthetic racemic bavachinin enantiomers. Bioorg. Med. Chem. Lett. 2015, 25, 2579–2583 

54.Yuanyuan Gao?, Yong Zhang?, Jianming Zhu, Bo Li, Zhao Li, Weiliang Zhu, Jiye Shi, Qi Jia*, Yiming Li. Recent progress in natural products as DPP-4 inhibitors. Future Medicinal Chemistry. 2015, 7, 1079-1089. 

55.Zhuo Yang1, Zhijian Xu1, Yingtao Liu, Jinan Wang, Jiye Shi*, Kaixian Chen, and Weiliang Zhu*, Unstable, Metastable, or Stable Halogen Bonding Interaction Involving Negatively Charged Donors? A Statistical and Computational Chemistry Study, J. Phys. Chem. B 2014, 118, 14223?14233 

56.ZHANG Yong, GAO Yuan-yuan, JIA Qi, GUO Fu-jiang, LI Bo, XU Zhi-jian,LI Yi-ming*, ZHU Wei-liang*, CHEN Kai-xian,Two new sulfated sesquiterpenoids from Petasites tricholobus. Acta Pharmaceutica Sinica, 2014, 49 (10): 1433 -1437 

57.Zhijian Xu, Zhuo Yang, Yingtao Liu, Yunxiang Lu, Kaixian Chen, Weiliang Zhu*, Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development, J. Chem. Inf. Model., 2014, 54, 69–78 

58.Jinan Wang, Qiang Shao, Zhijian Xu, Yingtao Liu, Zhuo Yang, Benjamin P. Cossins, Hualiang Jiang, Kaixian Chen, Jiye Shi*, Weiliang Zhu*, Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics, J. Phys. Chem. B, 2014, 118, 134–143 

59.Bo Li, Gaihong Wang, Zhijian Xu, Yong Zhang, Xiangui Huang, Bubing Zeng, Kaixian Chen, Jiye Shi, Heyao Wang*, Weiliang Zhu*, Discovery of N-substituted 3-arylisoquinolone derivatives as antitumor agents originating from O-substituted 3-arylisoquinolines via [2,3] or [3,3] rearrangement, European Journal of Medicinal Chemistry, 2014, 77, 204–210 

60.Xinhuan Chen, Zhijian Xu, Lingna Zhang, Hongchuan Liu,Xia Liu, Meng Lou, Lijun Zhu, Bingding Huang, CaiGuang Yang, Weiliang Zhu*, and Jimin Shao*, The conserved Lys-95 charged residue cluster is critical for the homodimerization and enzyme activity of human ribonucleotide reductase small subunit M2. J. Biol. Chem., 2014, 289, 909-920 

61.Bo Li, Gaihong Wang, Mu Yang, Zhijian Xu, Bubing Zeng, Heyao Wang, Jingshan Shen, Kaixian Chen, Weiliang Zhu*, Overman rearrangement and PomeranzeFritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, European Journal of Medicinal Chemistry, 2013, 70, 677-684 

62.Yingtao Liu, Zhijian Xu, Zhuo Yang, Kaixian Chen, Weiliang Zhu*, A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions, J Mol Model, 2013, 19, 5015-5030 

63.Jinan Wang, Tim Fulford, Qiang Shao, Arnaud Javelle, Huaiyu Yang, Weiliang Zhu*,Mike Merrick*.Ammonium transport proteins with changes in one of the conserved pore histidines have different performance in ammonia and methylamine conduction. PLoS One. 2013, 8(5),e62745 

64.Zhengyan Zhang, Zhijian Xu, Zhuo Yang, Yingtao Liu,Jin’an Wang,Qiang Shao, Shujin Li,* Yunxiang Lu,* and Weiliang Zhu*.The stabilization effect of dielectric constant and acidic amino acids on arginine-arginine (Arg-Arg) pairings: database survey and computational studies. J Phys Chem B. 2013 ,117(17),4827-35. 

65.Xiuming Xiong, Zhijian Xu, Zhuo Yang, Yingtao Liu, Di Wang, Mei Dong, Emily J. Parker,* Weiliang Zhu*. Key targets and relevant inhibitors for the drug discovery of tuberculosis. Curr Drug Targets. 2013, 14(6),676-99 

66.Peng Sun, Ting Wang, Yuren Zhou, Hong Liu, Hualiang Jiang, Weiliang Zhu*, Heyao Wang* DC260126: a small-molecule antagonist of GPR40 that protects against pancreatic β-Cells dysfunction in db/db mice. PLoS One. 2013, 8(6),e66744 

67.Di Wang, Xuelian Zhu, Changjun Cui, Mei Dong, Hualiang Jiang, Zhengming Li, Zhen Liu,*Weiliang Zhu,* and Jian-Guo Wang*.Discovery of novel acetohydroxyacid synthase inhibitors as active agents against Mycobacterium tuberculosis by virtual screening and bioassay. J Chem Inf Model. 2013, 53(2), 343-53 

68.Jing Deng, Ning Li, Hongchuan Liu, Zhili Zuo, Oi Wah Liew, Weijun Xu, Gang Chen, Xiankun Tong, Wei Tang*, Jin Zhu, Jianping Zuo, Hualiang Jiang, Cai-Guang Yang*, Jian Li*, Weiliang Zhu*, Discovery of Novel Small Molecule Inhibitors of Dengue Viral NS2BNS3 Protease Using Virtual Screening and Scaffold Hopping, J. Med. Chem. 2012, 55, 6278 - 6293 

69.Di Wang, Fei Wang, Yexiong Tan, Liwei Dong, Lei Chen, Weiliang Zhu*, Hongyang Wang*, Discovery of potent small molecule inhibitors of DYRK1A by structure-based virtual screening and bioassay, Bioorganic & Medicinal Chemistry Letters, 2012, 22, 168–171 

70.Zhijian Xu, Guirui Yan, Gaihong Wang, Bo Li, Jianming Zhu, Peng Sun, Xiaodong Zhang, Cheng Luo, Heyao Wang*, Weiliang Zhu*, Combining pharmacophore, docking and substructure search approaches to identify and optimize novel B-Raf(V600E) inhibitors, Bioorg. Med. Chem. Lett. 2012, 22, 5428-5437. 

71.Huiying Chu, Jinan Wang, Hujun Shen, Yongliang Yang*, Weiliang Zhu*, Guohui Li*,Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches,Current Drug Targets, 2012, 13, 502-511 

72.Yunxiang Lu*, Yingtao Liu, Haiying Li, Xiang Zhu, Honglai Liu, Weiliang Zhu, Mutual Influence between Halogen Bonds and Cation–π Interactions: A Theoretical Study, ChemPhysChem, 2012, 13(8), 2154-2161 

73.Haiying Li, Yunxiang Lu*, Yingtao Liu, Xiang Zhu, Honglai Liu, Weiliang Zhu, Interplay between halogen bonds and p–p stacking interactions: CSD search and theoretical study, Phys. Chem. Chem. Phys. 2012, 14, 9948-9955 

74.Yunxiang Lu*, Yingtao Liu, Zhijian Xu, Haiying Li, Honglai Liu , Weiliang Zhu*, Halogen bonding for rational drug design and new drug discovery, Expert Opin. Drug Discov. 2012, 7(5), 375-383 

75.Haiyan Cai, Zhijian Xu, Jie Tang, Ying Sun, Kaixian Chen, Heyao Wang, Weiliang Zhu*, The essential role for aromatic cluster in the β3 adrenergic receptor. Acta Pharmacol Sin. 2012, 33(8),1062-8 

76.Deju Ye, Woo-Jin Shin, Ning Li, Wei Tang, Enguang Feng, Jian Li, Pei-Lan He,Jian-Ping Zuo*,Hanjo Kim , Ky-Youb Nam, Weiliang Zhu*, Baik-Lin Seong*, Kyoung Tai No ,Hualiang Jiang , Hong Liu*. Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities. Eur J Med Chem. 2012, 54,764-70 

77.Jing Deng, Enguang Feng, Sheng Ma, Yan Zhang, Xiaofeng Liu, Honglin Li, Huang Huang, Jin Zhu, Weiliang Zhu, Xu Shen, Liyan Miao, Hong Liu, Hualiang Jiang, Jian Li. Design and Synthesis of Small Molecule RhoA Inhibitors: A New Promising Therapy for Cardiovascular Diseases? J. Med. Chem. 2011, 54, 4508-4522 

78.Xue-lian Zhu, Hai-yan Cai, Zhi-jian Xu, Yong Wang, He-yao Wang, Ao Zhang and Wei-liang Zhu*. Classification of 5-HT(1A) receptor agonists and antagonists using GA-SVM method. Acta Pharmacol Sin., 2011, 32, 1424–1430 

79.Jinan Wang, Weiliang Zhu, Guohui Li, Ulrich H. E. Hansmann, Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent. J Chem Phys. 2011, 135(8):084115. 

80.Yunxiang Lu*, Haiying Li, Xiang Zhu, Weiliang Zhu, Honglai Liu. How does halogen bonding behave in solution A theoretical study using implicit solvation model. J. Phys Chem A. 2011, 115(17),4467-75 

81.Zhijian Xu1, Zheng Liu1, Tong Chen1, Tiantian Chen, Zhen Wang, Guanghui Tian, Jing Shi, Xuelan Wang, Yunxiang Lu, Xiuhua Yan, Guan Wang, Hualiang Jiang, Kaixian Chen, Shudong Wang, Yechun Xu*, Jingshan Shen*, Weilang Zhu*, Utilization of Halogen Bond in Lead Optimization: a Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors, J. Med. Chem., 2011, 54 (15), 5607–5611 

82.Jinan Wang, Huaiyu Yang, Zhili Zuo, Xiuhua Yan, Yong Wang, Xiaomin Luo, Hualiang Jiang, Kaixian Chen, Weiliang Zhu*, Molecular Dynamics Simulations on the Mechanism of Transporting Methylamine and Ammonia by Ammonium Transporter AmtB, J. Phys. Chem. B, 2010, 114, 15172–15179. 

83.Weijun Xu; Gang Chen; Weiliang Zhu*, Zhili Zuo*, Molecular docking and Structure-Activity Relationship Studies on Benzothiazole based non-peptidic BACE-1 inhibitors, Bioorganic & Medicinal Chemistry Letters, 2010, 20, 6203-6207 

84.Xiaodong Zhang, Guirui Yan, Yiming Li, Weiliang Zhu* and Heyao Wang*, DC260126, a small-molecular antagonist of GPR40, improves insulin tolerance but not glucose tolerance in obese Zucker rats, Biomedicine & Pharmacotherapy, 2010, 64(9), 647-651 

85.Weijun Xu, Gang Chen, Hualiang Jiang, Weiliang Zhu*, Zhili Zuo*, Identification of a sub-micromolar Nonpeptide Inhibitor of β-secretase with low neural cytotoxicity through In-silico Screening, Bioorganic & Medicinal Chemistry Letters, 2010, 20, 5763-5766. 

86.Haiyan Cai, Guirui Yan, Xiaodong Zhang, Olena Gorbenko, Heyao Wang*, Weiliang Zhu*, Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening, Bioorganic & Medicinal Chemistry Letters, 2010, 20(12), 3675-9 

87.Junming Lu, Yunxiang Lu*, Weiliang Zhu, Novel halogen bonding interactions between MH2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules, Journal of Molecular Structure: THEOCHEM, 2010, 952, 84-89. 

88.Yunxiang Lu, Yong Wang and Weiliang Zhu*, Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design, Physical Chemistry Chemical Physics, 2010, 12, 4543 - 4551. 

89.Zhi Chen, Guanghui Tian, Zhen Wang, Hualiang Jiang, Jingshan Shen*, and Weiliang Zhu*, Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity, J. Chem. Inf. Model., 2010, 50, 615-625 

90.Nan Li, Fei Wang, Siqiang Niu, Ju Cao, Kaifeng Wu, Youqiang Li, Nanlin Yin, Xuemei Zhang, Weiliang Zhu and Yibing Yin, Discovery of novel inhibitors of Streptococcus pneumoniae based on the virtual screening with the homology-modeled structure of histidine kinase (VicK), BMC Microbiology, 2009, 27, 129. 

91.Hui Hu, Lingyan He, Zhen Gong, Ning Li, Yina Lu Qiwei Zhai, Hong Liu, Hualiang Jiang, Weiliang Zhu,* Heyao Wang*, A novel class of antagonists for the FFAs receptor GPR40, Biochem Biophys Res Commun, 2009, 390(3), 557-63 

92.Weijun Xu, Gang Chen, Oi Wah Liew, Zhili Zuo*, Hualiang Jiang, Weiliang Zhu*, Novel non-peptide b-secretase inhibitors derived from structure-based virtual screening and bioassay. Bioorganic & Medicinal Chemistry Letters, 2009, 19, 3188–3192 

93.Yunxiang Lu, Ting Shi, Yong Wang, Huaiyu Yang, Xiuhua Yan, Xiaoming Luo, Hualiang Jiang, Weiliang Zhu*, Halogen Bonding — A Novel Interaction for Rational Drug Design, J. Med. Chem., 2009, 52, 2854–2862. 

94.Zhili Zuo, Oi Wah Liew, Gang Chen, Pek Ching Jenny Chong, Siew Hui Lee, Kaixian Chen, Hualiang Jiang, Chum Mok Puah*, Weiliang Zhu*, Mechanism of NS2B-mediated activation of NS3pro in Dengue Virus: Molecular Dynamics Simulations and Bioassay Studies, J. Virology, 2009, 83, 1060-1070