Directory Profile

Dr. Zhiwei Feng is an Assistant Professor of Pharmaceutical Sciences, Scientific Administrator of Computational Chemical Genomics Screening (CCGS) Center (, School of Pharmacy. 

Dr. Feng obtained his PhD degree from Soochow University in China 2013. He then received postdoctoral training in Dr. Xiang-Qun Xie group at the School of Pharmacy, University of Pittsburgh.  His research mainly focused on the field of Computer Aided Drug Discovery (lead compounds design and computer-guided lead optimization), algorithms/tools/web-server/platforms/apps/software development, system pharmacology analysis, and clinical big data analysis.

He has been highly productive in research and publication during his career. He has published over 50 papers in scholarly journals with international circulation, including 30 publications as first author or equal-first author, 4 publications as the corresponding author, and 1 book chapter in Cell, Nature Communications, ACS Applied Materials & Interfaces, Kidney International, EBioMedicine, ACS Chemical Neuroscience, Journal of Chemical Information and Modeling, AAPS Journal, Scientific Report, etc.

1 Graphics Processing Unit (GPU)-Accelerated Drug Design Platforms/Software
2 Developing Drug/Chemical Probes for Special/Important Targets and Systems Pharmacology Analyses
3 Dynamics Mechanism of Protein and Nano-Bio-Material using Molecular Dynamics Simulation
4 GPU-Accelerated Chemical Genomics Computing Algorithms/Tools for Clinical Big Data Statistics Analysis
5 Machine/Deep Learning Algorithm for Big-Data/Clinical Data and Systems Pharmacology Analyses
6 Virtual Reality, Augmented Reality, and Mixed Reality Apps Development

1. Changrui Xing#, Youwen Zhuang#, Ting-Hai Xu#, Zhiwei Feng#(equal -first author), X. Edward Zhou, Maozi Chen, Lei Wang, Xing Meng, Ying Xue, Junmei Wang, Heng Liu, Terence Francis McGuire, Gongpu Zhao, Karsten Melcher, Cheng Zhang*, H. Eric Xu* and Xiang-Qun Xie*. “Cryo-EM Structure of Human Cannabinoid Receptor CB2-Gi Signaling Complex”. Cell, 2020, 180 (4), 645-654. e13.
2. Hyunjoo Cha-Molstad ҂, Ji Eun Yu҂, Zhiwei Feng҂(equal-first author), Su Hyun Lee҂, Jung Gi Kim ҂, Peng Yang҂, Young Dong Yoo, Joonsung Hwang, Terry McGuire , Sang Mi Shim, Hyun Dong Song, Srinivasrao Ganipisetti, Nuozhou Wang , Jun Min Jang, Min Jae Lee, Seung Jun Kim, Kyung Ho Lee, Jin Tae Hong, Aaron Ciechanover, Inhee Mook-Jung, Xiang-Qun Xie*, Yong Tae Kwon*, and Bo Yeon Kim*. "The N-end rule pathway mediates autophagic proteolysis." Nature Communications, 2017, 8:102. (IF:12.353, Rank: Q1 in Cell Biology)
3. Yan Chen#, Zhiwei Feng#(equal -first author), Weiwei Lin, Yuanqiang Wang, Siyi Wang, Caifeng Li, Shengfeng Wang, Maozi Chen, Weiguang Shan* and Xiang-Qun Xie*." Effect of Ginkgo Biloba Extract on the Spatial Learning and Memory Abilities in Lithium-pilocarpine-induced Status Epilepticus Rats: A Combination of Experimental Study and Computational Systems Pharmacology Analysis." ACS Omega, 2020, 5 (5), 2428-2439.
4. V. Blair Journigan#, Zhiwei Feng#(equal -first author), Saifur Rahman#, Yuanqiang Wang, A.R.M. Ruhul Amin, Colleen E. Heffner, Nicholas Bachtel, Siyi Wang, Sara Gonzalez-Rodriguez, Asia Fernández-Carvajal, Gregorio Fernández-Ballester, Jacob K. Hilton, Wade D. Van Horn, Antonio Ferrer-Montiel, Xiang-Qun Xie*, Taufiq Rahman*. “Structure-based design of novel biphenyl amide antagonists of human Transient Receptor Potential Cation Channel Subfamily M Member 8 channels (TRPM8) with potential implications in the treatment of sensory neuropathies”. ACS Chem. Neurosci. 2020, 11(3), 268-290.
5. Yuanqiang Wang#,Haiqiong Guo#, Zhiwei Feng#(equal -first author), Siyi Wang, Yuxuan Wang, Qingxiu He, Guangping, Weiwei Lin, Xiang-Qun Xie* and Zhihua Lin*. “PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance”. Molecules, 2019, 24(20), 3784;
6. Qingxiu He, Han Chu, Yuxuan Wang*, Haiqiong Guo, Yuanqiang Wang, Siyi Wang, Zhiwei Feng* (co-corresponding author), Xiang-Qun Xie, Yong Hu, Haibin Liu, and Zhihua Lin*. “In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking and molecular dynamics simulation”. Journal of Biomolecular Structure and Dynamics, 2019, online, 1-12.
7. Jin Cheng#, Siyi Wang#, Weiwei Lin#, Nan Wu#, Yuanqiang Wang, Xiang-Qun Xie*, and Zhi-wei Feng* (corresponding author)."Computational Systems Pharmacology-Target Mapping for Fentanyl-laced Cocaine Overdose". ACS Chem. Neuro. 2019, 10(8),3486-3499,
8. Zhuan Zhou҂, Zhiwei Feng҂(equal -first author), Dong Hu, Peng Yang, Mert Gur, Ivet Bahar, Massimo Cristofanilli, William J. Gradishar, Xianqun Xie*, Yong Wan*." A novel small-molecule antagonizes PRMT5-mediated KLF4 methylation for target therapy." EBioMedicine, 2019, 4, pp98-111,
9. Maozi Chen, Yankang Jing, Lirong Wang, Zhiwei Feng* (co-corresponding author), and Xiangqun Xie*. "DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse." Journal of Chemical Information and Modeling, 2019, 59 (4), 1283-1289. DOI: 10.1021/acs.jcim.8b00623. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
10. Nan Wu҂, Zhiwei Feng҂(equal -first author), Xibin He, Junmei Wang*, and Xiang-Qun Xie*. "Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided system pharmacology Target Mapping Analyses." Scientific Report, 2019, 9 (1), 2268. DOI: 10.1038/s41598-018-35449-6(IF:4.12, Rank: Q1 in Multidisciplinary Sciences)
11. Yuan-qiang Wang#, Wei-wei Lin#, Nan Wu#, Si-yi Wang, Mao-zi Chen, Zhi-hua Lin, Xiang-Qun Xie*, and Zhi-wei Feng*(corresponding author). "Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis." Acta Pharmacologica Sinica, 2019, (1), 1-19, (IF:3.166, Rank: Q2 in Chemistry, Multidisciplinary)
12. Yuanqiang Wang҂, Weiwei Lin҂, Nan Wu҂, Xibing He, Junmei Wang, Zhiwei Feng҂(co-corresponding author), and Xiang-Qun Xie*. "An Insight of Acetaminophen and its Metabolites using Molecular Docking and Molecular Dynamics Simulation." J. Mol. Mod. 2018, Aug 18;24(9):243. doi: 10.1007/s00894-018-3790-9. (IF:1.738, Rank: Q3 in Chemistry, Medicinal, Computer Science)
13. Lee, Ji Young҂, Zhiwei Feng҂(equal -first author),, Xiang-Qun Sean Xie, and Ivet Bahar. "Molecular Basis for the Functionality of γ-Secretase Inferred From Structure-Based Modeling and Druggability Simulations." Biophysical Journal 114, no. 3 (2018): 232a.
14. Ziheng Hu, Lirong Wang, Shifan Ma, Levent Kirisci, Zhiwei Feng, Ying Xue, William E Klunk, M Ilyas Kamboh, Robert A Sweet, James Becker, Qianzhou Lv, Oscar L Lopez*, Xiang-Qun Xie*."Synergism of antihypertensives and cholinesterase inhibitors in Alzheimer's disease." Alzheimer's & Dementia: Translational Research & Clinical Interventions, 2018, Aug Volume 4, 2018, Pages 542-555. (IF:2.85, Rank: Q3 in Clinical Trial)
15. Lili Zhou, Shan Zhou, Peng Yang, Yuan Tian, Zhiwei Feng, Xiang-Qun Xie*, Youhua Liu*. Targeted Inhibition of Type 2 Cannabinoid Receptor as a Novel Approach to Reduce Renal Fibrosis, Kidney International, 2018, Oct;94(4):756-772. doi: 10.1016/j.kint.2018.05.023. Epub 2018 Aug 6. (IF:8.395, Rank: Q1 in Medicinal)
16. Yuemin Bian҂, Zhiwei Feng҂(equal -first author), Peng Yang, Xiang-Qun Xie*. "Fragment-based Discovery of Allosteric Modulators on Metabotropci Glutamate Receptor 5." AAPS Journal, 2017, 19(4)1235-1248. (IF:3.819, Rank: Q1 in Pharmacology & Pharmacy)
17. Jiyoung Lee҂, Zhiwei Feng҂(equal -first author), Xiang-Qun Xie*, Ivet Bahar*. "Allosteric Modulation of Intact γ-Secretase Structureal Dynamics", Biophysical Journal, 113, 2634-2649, 2017, (IF:3.632, Rank: Q1 in Biochemical Research Methods)
18. Ying Xue҂, Zhiwei Feng҂(equal -first author), Xiaoye Li҂, Ziheng Hu, Qing Xu, Zi Wang, Jiahui Cheng, Hongtao Shi, Qibing Wang,Hongyi Wu, Xiangqun Xie*, Qianzhou Lv*. "The efficacy and safety of cilostazol as an alternative to aspirin after coronary stent implantation in patients with intolerance to aspirin: A combination of clinical study and computational system pharmacology analysis" Acta Pharmacologica Sinica, 2017,1-8, doi:10.1038/aps.2017.85. (IF:3.166, Rank: Q2 in Chemistry, Multidisciplinary)
19. Si Chen҂, Zhiwei Feng҂(equal -first author), Yun Wang҂, Shifan Ma, Ziheng Hu, Peng Yang, Yifeng Chai*, and Xiang-Qun Xie*. "Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay", J. Chem. Inf. Model, 2017, 57(5),1101-1111, DOI:10.1021/acs.jcim.6b00672. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
20. Xiaomeng Xu҂, Shifan Ma҂, Zhiwei Feng҂(equal-first author), Lirong Wang Xiang-Qun Xie*. "Chemogenomics Knowledgebase and Systems Pharmacology for Hallucinogen Target Identification - Salvinorin A as a Case Study". J.Mol. Graph.Model. 2016, 70,284-293. (IF:1.674, Rank: Q2 in Computer Science, Interdisciplinary Application)
21. Yu Zhang, Lirong Wang, Zhiwei Feng, Haizi Cheng, Terence Francis McGuire, Yahui Ding, Tao Cheng, Yingdai Gao and Xiang-Qun Xie*."StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics: Knowledge Base for Target Identification and Systems-Pharmacology." J. Chem. Inf. Model, 2016, 56,1995-2004. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
22. Zhiwei Feng, Larry V. Pearce, Yu, Zhang, Changrui Xing, Brienna K.A. Herold, Shifan Ma, Ziheng Hu, Noe A. Turcios, Peng Yang, Qin Tong, Anna K. McCall, Peter M. Blumberg*, and Xiang-Qun Xie*."Multi-Functional Diarylurea Small Molecule Inhibitors of TRPV1 with Therapeutic Potential for Neuroinflammation". AAPS.J, 2016, 18 (4), 898-913, DOI: 10.1208/s12248-016-9888-z. (IF:3.819, Rank: Q1 in Pharmacology & Pharmacy)
23. Jiangpin Hu҂, Zhiwei Feng҂(equal-first author), Shifan Ma, Yu Zhang, Mohammed Hamed Alqarni, Qin Tong and Xiang-Qun Xie*."Difference and Influence of Inactive and Active States of Cannabinoid Receptor Subtype CB2: From Conformation to Drug Discovery". J. Chem. Inf. Model, 2016, 56,1152-1163, DOI: 10.1021/acs.jcim.5b00739. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
24. Hai Zhang҂, Shifan Ma҂, Zhiwei Feng҂ (equal-first author), Dongyao Wang҂, Chengjian Li, Yan Cao, Xiaofei Chen, Aijun Liu, Zhenyu Zhu, Junping Zhang, Guoqing Zhang, Yifeng Chai,* Lirong Wang,* and Xiang-Qun Xie*. "Disease-Specific Chemogenomics Knowledgebase-Guided Systems Pharmacology Approach for Target Identification and Drug Synergy and Antagonism Mechanism Study of A Combinational Herbal Medications", Scientific Report. 2016, 6:33963. (IF:4.12, Rank: Q1 in Multidisciplinary Sciences)
25. Zhiwei Feng, Mohammed Hamed Alqarni, Peng Yang, Qin Tong, Ananda Chowdhury, Lirong Wang, and Xiang-Qun Xie*. "Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs". J. Chem. Inf. Model. 2014, 54, 2083- 2049. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
26. Zhiwei Feng, Larry V. Pearce, Xiaomeng Xu, Xiaole Yang, Peng Yang, Peter M. Blumberg*, and Xiang-Qun Xie*. "Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening and Bioassay Validations". J. Chem. Inf. Model, 2015, 55 (3), pp 572–588. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
27. Zhiwei Feng, Shifan Ma, Guanxing Hu, and Xiang-Qun Xie*. "Allosteric Binding Site and Activation Mechanism of Class C G-Protein Coupled Receptors: Metabotropic Glutamate Receptor Family". AAPS J, 2015, 17 (3), 1-17. (IF:3.819, Rank: Q1 in Pharmacology & Pharmacy)
28. Zhiwei Feng, Stanton Kochanek, David Close, LiRong Wang, Ajay Srinivasan, Abdulrahma A. Almehizia, Prema Iyer, Xiang-Qun Xie*, Paul Johnston* and Barry Gold*. "Design and Activity of AP Endonuclease-1 Inhibitors". J. Chem. Bio, 2015, DOI: 10.1007/s12154-015-0131-7, 8(3) 79-93.
29. Zhiwei Feng, Guanxing Hu, Shifan Ma, Xiang-Qun Xie*. "Computational Advances for the Developments of Allosteric Modulators and Bitopic Ligands in G Protein-Coupled Receptors". AAPS J, 2015, 17(5),1080-1095. (IF:3.819, Rank: Q1 in Pharmacology & Pharmacy)
30. Xiaotian Sun҂, Zhiwei Feng҂ (equal-first author), Tingjun Hou, Youyong Li*. "Mechanism of Graphene Oxide as an Enzyme Inhibitor from Molecular Dynamics Simulations". ACS Applied Materials & Interfaces, 2014, 6 (10), 7153–7163. (IF:8.097, Rank: Q1 in Nanoscience & Nanotechnology, Materials Science and Multidisciplinary)
31. Xiaotian Sun҂, Zhiwei Feng҂(equal-first author), Liling Zhang, Tingjun Hou, Youyong Li*. "The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations". Plos One, 2014, DOI: 10.1371/journal.pone.0107696, 9(9): e107696. (IF:3.057, Rank: Q1 in Multidisciplinary Science)
32. Pengli Tan҂, Zhiwei Feng҂(equal-first author), Liling Zhang,Tingjun Hou, Youyong Li. "The Mechanism of Proton Translocation in Respiratory Complex I from Molecular Dynamics". J. Recept. Sig. Transd. 2015, DOI: 10.3109/10799893.2014.942464, 35(2), 170-179. (IF:1.782, Rank: Q4 in Biochemistry & Molecular Biology)
33. Rebecca Silbermann, Wei Zhao, Julie L Eiseman, Jan H Beumer, Xiang-Qun Xie, Peng Yang, Kyaw-Zeyar Myint, Lirong Wang, Zhiwei Feng, Jolene J. Windle, G. David Roodman, Noriyoshi Kurihara; A Novel Sequestosome-1/p62 ZZ Domain Inhibitor Induces New Bone Formation In The Presence Of Myeloma In Vivo. Blood 2013; 122 (21): 684. doi:
34. Zhiwei Feng, Tingjun Hou, Youyong Li*. "The Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations". J.Chem.Inf. Model. 2012, 52, 1005- 1014. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
35. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics". J.Chem.Inf. Model., 2012, 52, 2119-2131. (IF:3.657, Rank: Q1 in Chemistry, Medicinal, Computer Science)
36. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Unidirectional Peristaltic Movement in Multisite Drug Binding Pocket of AcrB from Molecular Dynamics Simulations." Molecular. Biosystem. 2012, 8, 2699-2709. (IF:2.829, Rank: Q2 in Biochemistry & Molecular Biology)
37. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Selectivity and Activation of Dopamine D3R Receptor from Molecular Dynamics". J. Mol. Model.2012, 18, 5051-5063. (IF:1.438, Rank: Q3 in Chemistry, Medicinal, Computer Science)
38. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Docking and MD Study of Histamine H4R Based on the Crystal Structure of H1R". J.Mol. Graph.Model. 2013, 39, 1-12. (IF:1.674, Rank: Q2 in Computer Science, Interdisciplinary Application)
39. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Molecular Dynamics Study of the Conformational Changes of Nucleoside Transporter vcCNT under Sodium Gradients". Mol. Biosys, 2013, 9, 2142-2153. (IF:2.829, Rank: Q2 in Biochemistry & Molecular Biology)
40. Zhiwei Feng, Tingjun Hou, Youyong Li*. "Structure-Based Drug Design for Dopamine D3 Receptor". Comb. Chem. High Throughput Screen, 2012, 15, 775-791. (IF:1.041, Rank: Q3 in Chemistry, Applied)
41. Zhiwei Feng, Xu-hong Tian*, Shan Chang*. "A Parallel Molecular Docking Approach Based on Graphic Processing Unit", Bioinformatics and Biomedical Engineering. 2010, 4, 1-4.
42. Chongqian Zhang, Tingjun Hou, Zhiwei Feng, Youyong Li*. "Structure-Based Development of Antagonists for Chemokine Receptor CXCR4". Curr. Computer-aided Drug Des. 2012, 9, 60-75. (IF:1.155, Rank: Q3 in Computer Science, Interdisciplinary Application)
43. Chongqian Zhang, Chunmiao Du, Zhiwei Feng, Jingyu Zhu, Youyong Li*. "Hologram Quantitative Structure Activity Relationship, Docking, and Molecular Dynamics Studies of Inhibitors for CXCR4". Curr. Computer-aided Drug Des. 2015, 85, 119-136. (IF:1.155, Rank: Q3 in Computer Science, Interdisciplinary Application)
44. Ming Liu, Tingjun Hou, Zhiwei Feng, Youyong Li*. "The Flexibility of P-Glycoprotein for its Poly-Specific Drug Binding from Molecular Dynamics". J. Biomol. Struct. Dyn. 2013, 31, 612. (IF:2.3, Rank: Q3 in Biochmistry & Molecular Biology)
45. Xusheng Lin, Xuhong Tian *, Zhiwei Feng, Maozi Chen. "GPU-ACO Algorithm in HP Model". The 14th National Conference on Image and Graphics, 2008, 4, 689-693.
46. Yuefang Gao, Zhiwei Feng, Dongfeng Xu, Xuhong Tian*. "Novel Fast Computation of Image Geomestric Moments". J. Chin. Comput. Sys. 2010, 31, 1-4.
47. Contribute a book chapter (chapter 8) for entry into a thematic volume of the serial "Advances in Protein Chemistry and Structural Biology" on Dynamics of Proteins and Nucleic Acids. "Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level", Xiaotian Sun, Zhiwei Feng, Tingjun Hou and Youyong Li, published by John Wiley & Sons, Ltd.

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