Jun Gao

Release time:Dec 24, 2019Edit:Browse times:

Personal Information

Basic Information



Jun Gao






College of Informatics, Huazhong Agricultural University 


1st Shizishan Road, Hongshan, Wuhan 430070, China





Research Interest

Multiscale computational models of complex biological systems; High performance parallel computational simulation of biological systems ; Drug discovery and precision medicine

Academic activities


Education and research experience


Ph.D. Shandong University Jinan, Shandong, P. R. China                          1999-2005

Doctor of Sciences, Physical Chemistry                                        

B.S. Shandong University Jinan, Shandong, P. R. China                           1993-1997

Bachelor of Sciences, Environmental Engineering                                 


Professor in Computational Biochemistry

College of Informatics, Huazhong Agricultural University, P. R. China                  2014~

Associate Professor                                              2009~ 2014

School of Chemistry and Chemical Engineering, Shandong University, P. R. China

Post-doctoral Research Fellowship                                           2006-2009

Department of Bioinformatics and Computer Science, University of Sciences in Philadelphia

West Center for Computational Chemistry and Drug Design, University of Sciences in Philadelphia  

Ph.D. Research Assistant                                                   1999-2005

Institute of Theoretical and Computational Chemistry, Beijing University, P. R. China    2002-2005

School of Chemistry and Chemical Engineering, Shandong University, P. R. China        1999-2002

Grants (Government-funded)

A QM/MM-TDDFT study on reaction mechanism of cysteine dioxygenase,  (Grant number: 21373124), National Natural Science Foundation of China, 2014-2017.

Multi Spin States Updateable Charge Force Filed for Heme Models, (Grant number: 21873034

), National Natural Science Foundation of China, 2019-2022.

Ab initio molecular dynamics method and calculation program based on task parallel,(Grant number:2017EFB0203405), National Key R&D Program of China, 2018-2021


Representative publications*for corresponding authors, # for first authors

1.Zhou, J.;  Fang, L.;  Yang, Z.;  Xu, S.;  Lv, M.;  Sun, Z.;  Chen, J.;  Wang, D.;  Gao*, J.; Xiao*, S., Identification of novel proteolytically inactive mutations in coronavirus 3C-like protease using a combined approach. The FASEB Journal 2019.

2.Li, Q.;  Xiong, L.;  Gao*, J.; Zhang*, H.-Y., Molecular mechanisms of the protein-protein interaction-regulated binding specificity of basic-region leucine zipper transcription factors. J Mol Model 2019, 25 (8), 246.

3.Li, G.;  Quan, Y.;  Wang, X.;  Liu, R.;  Bie, L.;  Gao*, J.; Zhang, H.-Y., Trinucleotide Base Pair Stacking Free Energy for Understanding TF-DNA Recognition and the Functions of SNPs. Frontiers in Chemistry 2019, 6, 666.

4.Du*, L.;  Liu, F.;  Li, Y.;  Yang, Z.;  Zhang, Q.;  Zhu, C.; Gao*, J., Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model. The Journal of Physical Chemistry C 2018, 122 (5), 2821-2831.

5.Bie, L.;  Du, L.;  Yuan*, Q.; Gao*, J., How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study. Journal of Molecular Modeling 2018, 24 (7), 159.

6.Liu, F.;  Du*, L.;  Zhang, D.; Gao*, J., Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models. Sci Rep 2017, 7 (1), 8737.

7.Liu, F.;  Du*, L.;  Lan, Z.; Gao*, J., Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens. Photochemical & Photobiological Sciences 2017, 16, 211-219.

8.Zhu, W.;  Xiong, L.;  Peng, J.;  Deng, X.;  Gao*, J.; Li*, C.-m., Molecular Insight into Affinities of Gallated and Nongallated Proanthocyanidins Dimers to Lipid Bilayers. Scientific Reports 2016, 6, 37680.

9.Zhu, W.;  Xiong, L.;  Peng, J.;  Deng, X.;  Gao*, J.; Li*, C.-m., Structure-Dependent Membrane-Perturbing Potency of Four Proanthocyanidin Dimers on 3T3-L1 Preadipocytes. Journal of Agricultural and Food Chemistry 2016, 64 (37), 7022-7032.

10.Zhao, H.;  Fang*, C.;  Gao*, J.; Liu, C., Spin-state energies of heme-related models from spin-flip TDDFT calculations. Phys. Chem. Chem. Phys. 2016, 18 (42), 29486-29494.

11.Liu, F.;  Du*, L.;  Zhang, D.; Gao*, J., Performance of density functional theory on the anisotropic halogen···halogen interactions and potential energy surface: Problems and possible solutions. International Journal of Quantum Chemistry 2016, 116 (9), 710-717.

12.Wang, Q.;  Gao*, J.;  Zhang, D.; Liu, C., A theoretical model investigation of peptide bond formation involving two water molecules in ribosome supports the two-step and eight membered ring mechanism. Chemical Physics 2015, 450–451 (0), 1-11.

13.Liu, F.;  Du*, L.;  Gao*, J.;  Wang, L.;  Song, B.; Liu, C., Application of polarizable ellipsoidal force field model to pnicogen bonds. Journal of Computational Chemistry 2015, 36 (7), 441-448.

14.Wang, L.;  Gao*, J.;  Bi, F.;  Song, B.; Liu, C., Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond. The Journal of Physical Chemistry A 2014, 118 (39), 9140-9147.

15.Wang, L.;  Che, X.;  Li, H.;  Gao*, J.; Liu, C., Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor. Theoretical Chemistry Accounts 2014, 133 (10), 1-8.

16.Shen, L.;  Chen, Y.;  Li*, X.; Gao*, J., Effects of Substituents on Tetracene Derivatives on Their Stabilities and Singlet Fission. Journal of Molecular Graphics and Modelling 2014, 51 (0), 86-96.

17.Che, X.;  Gao*, J.;  Liu, Y.; Liu, C., Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase. Journal of Inorganic Biochemistry 2013, 122 (0), 1-7.

18.Che, X.;  Gao*, J.;  Du, L.; Liu*, C., Theoretical Investigation of the High-Spin "Fe-Proximal Oxygen" Catalytic Mechanism of Rat Cysteine Dioxygenase. J Theor Comput Chem 2013, 12 (3), 1350001-10.

19.Bi, F.;  Gao*, J.;  Wang, L.;  Du, L.;  Song, B.; Liu, C., Polarization-enhanced bonding process of halogen bond, a theoretical study on F–H/F–X (X;=F,Cl,Br;I) and ammonia. Chemical Physics 2013, 426 (0), 16-22.

20.Wang, Q.;  Gao*, J.;  Liu, Y.; Liu*, C., Molecular dynamics simulation of the interaction between protein tyrosine phosphatase 1B and aryl diketoacid derivatives. Journal of Molecular Graphics and Modelling 2012, 38 (0), 186-193.

21.Gao, J.;  Li*, Z.;  Russell, T.; Li, Z., Antibody affinity purification using metallic nickel particles. Journal of Chromatography B 2012, 895–896 (0), 89-93.

22.Che, X.;  Gao*, J.;  Zhang, D.; Liu*, C., How Do the Thiolate Ligand and its Relative Position Control the Oxygen Activation in the Cysteine Dioxygenase Model? Journal of Physical Chemistry A 2012, 116, 5510-5517.

23.Gao, J.; Li, Z., Uncover the conserved property underlying sequence-distant and structure-similar proteins. Biopolymers 2010, 93 (4), 340-347.

24.Gao, J.; Li, Z., Comparing four different approaches for the determination of inter-residue interactions provides insight for the structure prediction of helical membrane proteins. Biopolymers 2009, 91 (7), 547-556.

25.Gao, J.; Li, Z., Inter-residue interactions in protein structures exhibit power-law behavior. Biopolymers 2008, 89 (12), 1174-178.

26.Gao, J.; Li, Z., Conserved network properties of helical membrane protein structures and its implication for improving membrane protein homology modeling at the twilight zone. Journal of Computer-Aided Molecular Design 2008, 23 (11), 755-763.

27.Gao, J.;  Zou, W.;  Liu, W.;  Xiao, Y.;  Peng, D.;  Song, B.; Liu, C., Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel. Journal of Chemical Physics 2005, 123 (5), 054102

28.Gao, J.;  Liu, W.;  Song, B.; Liu, C., Time-dependent four-component relativistic density functional theory for excitation energies. Journal of Chemical Physics 2004, 121 (14), 6658.




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