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Gefei Hao, Ph.D. Professor
Room 631, College of Chemistry
Central China Normal University
152 Luoyu Road, Wuhan, Hubei Province
P. R. China 430079


Office:Chemistry Building, Room 631
Mobile:+86-18971047969 or


Ph.D.  Pesticide Chemistry, Central China Normal University (June 2011)
Exchanged Ph.D. Medicinal Chemistry, University of Kentucky (2010-2011)
B.S.    Chemical Engineering, Wuhan Institute of Technology. (June 2005).


2014-present,Professor, Central China Normal University
2013-2014,Associate Professor, Central China Normal University
2013-2013,Postdoctoral Fellow, The University of HongKong
2011-2013,Assistant Professor, Central China Normal University
2010-2011,Visiting Scholar, University of Kentucky


2014, Academic Award of Academician Shanhuan Zhao for Outstanding Youth Scholar
2013, 100 Excellent Doctor Degree Dissertation of China
2013, Hong Kong Scholar Prize
2012, Excellent Doctor Degree Dissertation of Hubei Province
2011, ESPCA Chemistry participant elected by Brazil Government
2011, Excellent Graduate Student
2010, IKA International Scholarship
2009, BASF Poster Golden Award of 1st China-Japan-Korea Workshop on Pesticide Science
2009,Prize of Outstanding Student of National Summer School of Chemical Biology and Drug design
2009, Excellent Report of Graduate Student Annual Meeting
2008-2011, Excellent Graduate Student Scholarship
2005-2011, Chinese National Scholarship for Graduate Student
2005, The Second Prize of Bachelor's Degree Thesis of Hubei Province


  1. Principal Investigator, the National Natural Science Foundation of China (Grant No. 21472060), Rational Design of Anti-resistance Herbicide Targeted AHAS P197 Mutant.
  2. Principal Investigator, the National Natural Science Foundation of China (Grant No. 21202055), Rational Design of Novel Abscisic Acid Agonist.
  3. Principal Investigator, the Special Funding for the Author of National Excellent Doctoral Dissertation (Grant No. 201472), the Catalytic Mechanism and the Rational Design of Anti-Herbicide Mutant of Protoporphyrinogen Oxidase.
  4. Principal Investigator, the Fok Ying-Tong Education Foundation (Grant No. 142017), the application of plant growth compound in hybrid rice seed production.


Molecular Modeling and Green Pesticide Design


  1. Hao, G. F.;* Xu, W. F.; Yang, S. G.; Yang, G. F.* Multiple Simulated Annealing-Molecular Dynamics (MSA-MD) for Conformational Space Search of Peptide and Miniprotein. Sci. Rep. 2015, 5, 15568.
  2. Hao, G. F.; Yang, S. G.; Huang, W.; Wang, L.; Shen, Y. Q.; Tu, W. L.; Li, H.; Huang, L. S.; Wu, J. W.; Berry, E. A.; Yang, G. F. Rational Design of Highly Potent and Slow-Binding Cytochrome bc1 Inhibitor as Fungicide by Computational Substitution Optimization. Sci. Rep. 2015, 5, 13471.
  3. Huang, Z. Y.; Yang, J. F.; Chen, Q.; Cao, R. J.; Huang, W.; Hao, G. F.;* Yang, G. F.* An efficient one-pot access to N-(pyridin-2-ylmethyl) substituent biphenyl-4-sulfonamides through water-promoted, palladium-catalyzed, microwave-assisted reactions. RSC Adv. 2015, 5, 75182.
  4. Hao, G. F.; Tan, Y.; Xu, W. F.; Cao, R. J.; Xi, Z.; Yang, G. F. Understanding Resistance Mechanism of Protoporphyrinogen Oxidase-Inhibiting Herbicides: Insights from Computational Mutation Scanning and Site-directed Mutagenesis. J. Agric. Food Chem. 2014, 62, 7209-7215.
  5. Hao, G. F.; Zhan, C. G.; Yang, G. F. Mechanistic insights into the substrate recognition of PPO: toward the rational design of effective inhibitors. Future Med. Chem. 2014,6, 597-599.
  6. Hao, G. F.; Yang, S. G.; Yang, G. F. Structure-based Design of Conformationally Flexible Reverse Transcriptase Inhibitors to Combat Resistant HIV. Curr. Pharm. Des.2014, 20, 725-739.
  7. Hao, G. F.; Yang, G. F. Pest Control: Risks of Biochemical Pesticides. Science 2013 342, 799-799.(Letter)
  8. Hao, G. F.; Yang, S. G.; Yang, G. F.; Zhan, C. G. Computational Gibberellin-Binding Channel Discovery Unraveling the Perception Mechanism of Hormone Signal by Gibberellin Receptor. J. Comput. Chem. 201334, 2055–2064. (Cover paper)
  9. Hao, G. F.; Tan, Y.; Yang, S. G.; Wang, Z. F.; Zhan, C. G.; Xi, Z.; Yang, G. F.; Computational and Experimental Insights into the Mechanism of Substrate Recognition and Feedback Inhibition of Protoporphyrinogen Oxidase. PLoS ONE 2013,8, e69198.
  10. Hao, G. F.; Wang, F.; Li, H.; Zhu, X. L.; Yang, W. C.; Huang, L. S.; Berry, E. A.; Wu, J. W.; Yang, G. F. Computational Discovery of picomolar Qo site inhibitors of cytochrome bc1 complex. J. Am. Chem. Soc. 2012, 134, 11168-11176.
  11. Hao, G. F.; Yang, G. F.; Zhan, C. G. Structure-based Methods for Predicting Target Mutation-induced Drug Resistance and Rational Drug Design to Overcome the Problem.Drug Discov. Today 2012,17, 1121-1126.
  12. Hao, G. F.; Tan, Y.; Yu, N. X.; Yang, G. F. Structure-Activity Relationships of Diphenyl-ether as Protoporphyrinogen Oxidase Inhibitors: Insights from Computational Simulations. J. Comput. Aided Mol. Des. 2011, 25, 213-222.
  13. Hao, G. F.; Dong, Q. J.; Yang, G. F. A Comparative Study on the Physiochemical Properties of Marketed Pesticides. Mol. Inf. 2011, 30, 614-622.
  14. Hao, G. F.; Zuo, Y.; Yang, S. G.; Yang, G. F. Protoporphyrinogen Oxidase Inhibitor: An Ideal Target for Herbicide Discovery. Chimia 2011, 65, 1–9.
  15. Hao, G. F.; Yang, G. F. Understanding the key roles of Phe82 and Phe351 in the molecular mechanism of Aux/IAA perception by TIR1 ubiquitin ligase. PLoS ONE 2010,5: e10742.
  16. Hao, G. F.; Zhan, C. G.; Yang, G. F. Computational Mutation Scanning and Drug Resistance Mechanisms of HIV-1 Protease Inhibitors. J. Phys. Chem. B 2010, 114, 9663–9676.
  17. Hao, G. F.; Zhu, X. L.; Ji, F. Q.; Zhang, L.; Yang, G. F.; Zhan, C. G. Understanding the Mechanism of Drug Resistance Due to a Codon Deletion in Protoporphyrinogen Oxidase through Computational Modeling. J. Phys. Chem. B 2009, 113, 4865–4875.
  18. Hao, G. F.; Yang, G. F. Progress in the New Generation Nonpeptide Sulfonamide Anti-HIV Protease Inhibitor Darunavir. Chin. J. Org. Chem. 2008, 28, 1545-1552.
  19. Li, J.; Zhang, C. F.; Ming, Z. Z.; Hao, G. F.; Yang, W. C.; Yang, G. F. Coumarin-based novel fluorescent zinc ion probe in aqueous solution. Tetrahedron 2013, 69, 4743-4748.
  20. Zhu, X. L.; Yu, N. X.; Hao, G. F.; Yang, W. C.; Yang, G. F. Structural basis of femtomolar inhibitors for acetylcholinesterase subtype selectivity: Insights from computational simulations. J. Mol. Graph. Model. 2013, 41, 55-60.
  21. Zuo, Y.; Yang, S. G.; Luo, Y. P.; Tan, Y.; Hao, G. F.; Wu, Q. Y.; Xi, Z.; Yang, G. F. Design and synthesis of 1-(benzothiazol-5-yl) -1H-1,2,4-triazol-5-ones as protoporphyrinogen oxidase inhibitors. Bioorg. Med. Chem. 2013, 21, 3245-3255.
  22. Yang, S. G.; Hao, G. F.; Dayan, F. E.; Tranel, P. J.; Yang, G. F. Insight into the Structural Requirements of Protoporphyrinogen Oxidase Inhibitors: Molecular Docking and CoMFA of Diphenyl Ether, Isoxazole Phenyl, and Pyrazole Phenyl Ether. Chin. J. Chem. 2013, 31, 1153-1158.
  23. Zuo, Y.; Yang, S. G.; Jiang, L. L.; Hao, G. F.; Wang, Z. F.; Wu, Q. Y.; Xi, Z.; Yang, G. F. Quantitative Structure–Activity Relationships of 1,3,4-Thiadiazol-2(3H)- ones and 1,3,4-Oxadiazol-2(3H)-ones as human Protoporphyrinogen oxidase Inhibitors. Bioorg. Med. Chem. 2012, 20, 296-304.
  24. Zhu, X. L.; Hao, G. F.; Zhan, C. G.; Yang, G. F. Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutati ons. J. Chem. Inf. Model. 2009, 49, 1936–1943.
  25. Zhang, L.; Hao, G. F.; Tan, Y.; Xi, Z.; Huang, M. Z.; Yang, G. F. Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations. Bioorg. Med. Chem. 2009, 17, 4935-4942.


Gefei Hao etc. Chapter 7 Molecular DynamicsSimulation of Protein Structure: A Laboratory Manual of Protein StructurePredictions, edited by Junjie Yue, Chemical Industry Press, Beijing, 2010

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Key Laboratory of Pesticide & Chemical Biology of Ministry of Education
College of Chemistry · Central China Normal University

Last update: Aug 20, 2016 · By: Chengzhang Li