Dr. Zengjian Hu

Howard University, USA

Research Associate



1998  Ph.D., Shanghai Institute of Meteria Madica, Chinese Academy of Sciences, Organic Chemistry

1987  M.Sc., East China Normal University, Quantum Chemistry


  1. Hu Z, Chen D, Dong L, Southerland WM. Prediction of the interaction of HIV-1 integrase and its dicaffeoylquinic acid inhibitor through molecular modeling approach. J Ethnicity and Disease. 2010; 20(1 Suppl 1): S1-45-9.
  2. Hu Z, Bai L, Chen D, Dong L, Wang X, Southerland W. Computational Approaches to Understand the Interaction of HIV-1 Integrase and Baicalein. BIOCOMP. 2009.
  3. Hu Z, Bai L, Tizabi Y, Southerland W. Computational modeling study of human nicotinic acetylcholine receptor for developing new drugs in the treatment of alcoholism. Interdiscip Sci. 2009; 1: 254-262.
  4. Bai L, Xu Q, Lingani G, Gloster CS, Southerland W, Hu Z. Computer-Assistant Drug Discovery with the Netezza Architecture. ICBBE. 2008: 1319-1322.
  5. Hu Z, Bowen D, Southerland WM, del Sol A, Pan Y, Nussinov R, Ma B. Ligand Binding and Circular Permutation Modify Residue Interaction Network in DHFR. PLoS Computational Biology, 2007; 3: 1097-1107.
  6. Hu Z, Southerland W, WinDock: Structure-based drug discovery on Windows-based PCs. Journal of Computational Chemistry, 2007; 28: 2347-2351.
  7. Lingani G, Hu Z, Burge L, Southerland W. Enhancing Biomedical Knowledge through Computational Methods: Howard University Center for Computational Biology and Bioinformatics. BIOCOMP. 2007: 745-747.
  8. Hu Z, Drug Discovery in the Post-Genomic Era: Systems-Based Drug Discovery. ICBBE. 2007: 406 - 408.
  9. Xu Q, Bai L, Hu Z. NCL-3D: A 3D Natural Compound Library for Structure-Based Drug Discovery. ICBBE. 2007: 367 - 369.
  10. Hu Z, Ma Y, Southerland W. Computer Modeling Study of Small Molecule Inhibitors of Ubiquitin-activating Enzyme (El). ICBBE. 2007: 84 - 85.
  11. Gill J, Burge L, Hu Z, Southerland WM. WebDock: A Structure-Based Drug Discovery Web Service. BIOCOMP. 2006: 547-548.
  12. Nikolovska-Coleska Z, Xu L, Hu Z, Tomita Y, Li P, Roller PP, Wang R, Fang X, Guo R, Zhang M, Lippman ME, Yang D, Wang S. Discovery of embelin as a cell-permeable, small-molecular weight inhibitor of XIAP through structure-based computational screening of a traditional herbal medicine three-dimensional structure database. J Med Chem. 2004; 47: 2430-2440.
  13. Varady J, Wu X, Fang X, Min J, Hu Z, Levant B, Wang S. Molecular Modeling of the Three-Dimensional Structure of Dopamine 3 (D3) Subtype Receptor. Discovery of Novel and Potent D3 Ligands Through A Hybrid Pharmacophore- and Structure-Based Database Searching Approach. J Med Chem. 2003; 46: 4377-4392.
  14. Shao L, Lewin NE, Lorenzo PS, Hu Z, Enyedy IJ, Garfield SH, Stone JC, Marner F-J, Blumberg PM, Wang S. Iridals Are a Novel Class of Ligands for Phorbol Ester Receptors with Modest Selectivity for the RasGRP Receptor Subfamily. Journal of Medicinal Chemistry, 2001; 44: 3872-3880.
  15. Hu Z, Ma B, Wolfson H, Nussinov R. Conservation of Polar Residues as Hot Spots at Protein Interfaces, Proteins: Structure, Function, and Genetics, 2000; 39: 331-342.
  16. 16.16. Ma B, Kumar S, Tsai C-J, Hu Z, Nussinov R. Transition-state Ensemble in Enzyme Catalysis: Possibility, reality, or Necessity? J. Theor. Biol., 2000; 203: 383-397.
  17. Yang Y, Ji R, Hu Z, Chen K, Wu J. Synthesis and Structure-Activity Relationships of Levofloxacin Analogs, Journal of Pharmacy, 1999; 34: 197-202.
  18. Hu Z, Jiang H, Chen J, Chen K, Ji R. Electronic Structures of Physostigmine Analogues, Acta Pharmacologica Sinica, 1998; 19: 322-326.
  19. Jiang H, Hu Z, Chen J, Gu J, Zhu W, Chen K, Ji R. Computer Modeling for Interaction of Ligands and Receptors and Their Applications in Drug Design, Progress in Chemistry, 1998; 10:427-441.
  20. Yang Y, Ji R, Hu Z, Chen K. New Practical Route to Stereospecific Synthesis of (S)-(-)-ofloxacin, Journal of Pharmacy, 1998; 33:828-831.
  21. Jiang H, Chen K, Chen J, Gu J, Zhu W, Hu Z, Ji R. A Searching Method of the Molecular Active Conformation in Solution, Chinese Science Bulletin, 1998; 43:110-111.
  22. Chen J, Chen K, Jiang H, Gu J, Zhu W, Hu Z, Ji R. Enzyme 3D Structure-based Study of Acetylcholinesterase Inhibitor – Huperzine A and Analogs, Progress in Natural Science, 1998; 8:683-691.
  23. Chen J, Chen K, Jiang H, Gu J, Zhu W, Hu Z, Ji R. Quantum Chemical Investigation on Solvation of Ginkgolides, Science in China B-Chemistry, 1998; 41: 494-503.
  24. Chen J, Chen K, Jiang H, Gu J, Zhu W, Hu Z, Ji R. Quantum Chemical Study of Ginkgol Lactone and Analogs in Solution, Science in China B-Chemistry, 1998; 28: 316-325.
  25. Yang Y, Hu Z, Ji R, Chen K. Catalytic Antibodies and their Applications, Chinese Chemistry Bulletin, 1997; (10): 1-9.
  26. Jiang H, Chen K, Chen J, Gu J, Hu Z, Liu D, Wang Q, Wang W, Zhao S, Rong S, Yang Y, Zhu W, Ji R. Searching Method of Ligand Active Conformation and its Application: I. Searching Method and the Search of the Active Conformation of Thrombin Inhibitors, Science in China, 1997; 27:411-418.
  27. Jiang H, Chen K, Chen J, Gu J, Hu Z, Liu D, Zhu W, Ji R. A Searching Method of Ligand Active Conformation Based on the 3 Dimensional Structure of the Receptor, Chinese Science Bulletin, 1997; 42: 887-888.
  28. Zhao S, Chen K, Wang W, Gu J, Hu Z, Ji R. Molecular modeling of voltage-gated potassium channel pore, Acta Pharmacologica Sinica, 1997; 18: 323-330.
  29. Hu Z, Jiang H, Chen K, and Ji R. New Progresses in Studies on Antiviral Drugs, Chinese Pharmacological Bulletin, 1996; 12: 385-388.
  30. Hu Z, Bai L, Bai P, Fu R. Present and Prospect of Calculation Methods of quantum Pharmacology, Henan Medical Research, 1993; 2: 45-50.
  31. Hu Z, Zhang X, Luo H. The Design and Exploiting of the Microcomputer Program of Quantum chemical DV-XA Method, Journal of Guizhou Normal University, 1988; 1: 17-30.

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