学习工作经历：    

      2005年博士毕业于山东大学，随后在美国费城药学院从事博士后研究，2009年引进到山东大学化学院任副教授，2015年起加入华中农业大学信息学院任教授。

主要研究方向： 

       量子生物学与高性能并行计算，国产异构平台程序移植与优化，生物大分子体系的多尺度理论模拟（包括激发态能量输运、离子通道理论模糊、分子输运、蛋白结构设计、药物设计等）；主持国家自然科学基金2项，国家重点研发计划高性能计算专项课题1项。在SC I源期刊上发表高水平学术论文900多篇。

 最新工作进展：

    生物离子通道高通量、超低能耗传输机制（南湖新闻网    ）

   光合膜蛋白超复合体RC-LH1电子传递的分子机理和通道 （南湖新闻网   ）

发表文章：

2025年：

1.       Sun, X.-M., K. Li, F.-Y. He, H.-J. Wang, H.-L. Chen, Q. Wen, H.-Y. Liu, F. Zhao, X.-L. Chen, Y.-X. Weng, J. Gao, L.-N. Liu, Y.-Z. Zhang, and L.-S. Zhao, Architecture and energy transfer of coccolithophore photosystem I with a huge light-harvesting antenna system. Science Advances, 2025. 11(51): p. eaea4965.

2.   郭剑萍, 毛瑞超, 张邯, 张勇, and 高军, 生命体系量子力学力场程序在新一代国产超算的千万核并行实现. 数据与计算发展前沿, 2025. 6(7): p. 158–169.

3.  Li, Y., F. Liu, J. Gao, and C. Zhu, A novel probe of photochemical reaction mechanisms of sulfine from vertical and adiabatic excitations: Nonadiabatic molecular dynamics simulation. J Chem Phys, 2025. 163(19).

4.  Wu, J., C. Wu, S. Chen, C. Huang, Q. Wen, W. Lin, C. Wang, D. Han, D. Lu, X. Xu, J. Gao, S.F. Sui, and L. Zhang, Assembly mechanism of PSII-LHCII array from higher plants. J Integr Plant Biol, 2025. 67(12): p. 3152–3166.

5.   Tong, M.Y., Q. Jiang, A. Shen, B.M. Christianson, L.H. Bie, L.N. Liu, and J. Gao, Investigation of the excitation energy transfer pathways of photosynthetic RC-LH1 supercomplexes. Phys Chem Chem Phys, 2025. 27(43):23223-23233.

6.  Yang, M., O. Adegbite, P. Chang, J. Cheng, Y. Wang, M. Held, X. Zhu, Y. Li, G.F. Dykes, Y. Chen, N. Savage, Y.-Z. Zhang, J. Gao, J.C.D. Hinton, L.-Y. Lian, and L.-N. Liu, Molecular basis of the biogenesis of a protein organelle for ethanolamine utilization. Science Advances, 2025. 11(40): p. eadx9774.

7.  Wang, S., J. Gao, and X. Chu Residue-Specific Structural and Dynamical Coupling of Protein and Hydration Water Revealed by Molecular Dynamics Simulations. Biomolecules, 2025. 15, 660,1-21.

8. Rao, H., T. Yang, Y. Wang, J. Fei, L.-H. Bie, and J. Gao, Molecular dynamics simulation on the role of CL5D in accelerating the product dissociation of SIRT6. Physical Chemistry Chemical Physics, 2025. 27(8): p. 4298–4306.

9.   Jiang, M.-H., M.-N. Li, Y. Zhao, Y.-H. Liu, J. Gao, and C. Zhu, ESIPT-induced intersystem crossing leads to tautomer fluorescence quenching for 3-mercapto-2-(4-(trifluoromethyl)phenyl)-4H-chromen-4-one molecule. Journal of Photochemistry and Photobiology A: Chemistry, 2025. 459.

2024年：

(1) Zhao, L.-S.; Wang, N.; Li, C.-Y.; Guo, J.-P.; He, F.-Y.; Liu, G.-M.; Chen, X.-L.; Gao, J.; Liu, L.-N.; Zhang, Y.-Z. Architecture of symbiotic dinoflagellate photosystem I–light-harvesting supercomplex in Symbiodinium. Nat Commun 2024, 15, 2392. 

(2) Zhang, Y. Z.; Li, K.; Qin, B. Y.; Guo, J. P.; Zhang, Q. B.; Zhao, D. L.; Chen, X. L.; Gao, J.; Liu, L. N.; Zhao, L. S. Structure of cryptophyte photosystem II-light-harvesting antennae supercomplex. Nat Commun 2024, 15 (1), 4999. 

(3) Wang, Y.; Hu, Y.; Guo, J.-P.; Gao, J.; Song, B.; Jiang, L. A physical derivation of high-flux ion transport in biological channel via quantum ion coherence. Nature Commun 2024, 15 (1), 7189. 

(4) Su, H.; Yang, Q.; Jiang, M. H.; Peng, Y. J.; Gao, J.; Liu, Y. H.; Zhu, C. Fluorescence quenching of deprotonated phenylurea through twisting motion induced by an electron-donating substituent group. Phys Chem Chem Phys 2024, 26 (31), 21155-21162. 

(5) Mao, R.; Guo, J.; Bie, L.; Liu, L.-N.; Gao, J. Tunneling Mechanisms of Quinones in Photosynthetic Reaction Center–Light Harvesting 1 Supercomplexes. Small Science 2024, 2400188. 

(6) Wang, P.; Christianson, B. M.; Ugurlar, D.; Mao, R.; Zhang, Y.; Liu, Z.-K.; Zhang, Y.-Y.; Gardner, A. M.; Gao, J.; Zhang, Y.-Z.; et al. Architectures of photosynthetic RC-LH1 supercomplexes from Rhodobacter blasticus. Science Advances 2024, 10 (41), eadp6678. 

(7) He, F.-Y.; Zhao, L.-S.; Qu, X.-X.; Li, K.; Guo, J.-P.; Zhao, F.; Wang, N.; Qin, B.-Y.; Chen, X.-L.; Gao, J.; et al. Structural insights into the assembly and energy transfer of haptophyte photosystem I–light-harvesting supercomplex. PNAS  2024, 121 (50), e2413678121. 

(8) Yang, J.; Jiang, Q.; Chen, Y.; Wen, Q.; Ge, X.; Zhu, Q.; Zhao, W.; Adegbite, O.; Yang, H.; Luo, L.; et al. Light-Driven Hybrid Nanoreactor Harnessing the Synergy of Carboxysomes and Organic Frameworks for Efficient Hydrogen Production. ACS Catalysis 2024, 18603-18614.（cover）

Before 2014：

1.  Xu, W., X. Zhu, L. Zhang, and J. Gao, The Iterative Exclusion of Compatible Samples Workflow for Multi-SNP Analysis in Complex Diseases. Algorithms, 2023. 16(10).

2.  Mao, R., H. Zhang, L. Bie, L.-N. Liu, and J. Gao, Million-atom molecular dynamics simulations reveal the interfacial interactions and assembly of plant PSII-LHCII supercomplex. RSC Advances, 2023. 13(10): p. 6699–6712.

3.  Hu, Y.-X., J.-w. Fei, L.-H. Bie, and J. Gao, Simulation of the ligand-leaving process of the human heat shock protein.Physical Chemistry Chemical Physics, 2023. 25(41): p. 28465–28472.

4.  Wang, X., L. Bie, and J. Gao, Structural Insights into the Cofactor Role of Heparin/Heparan Sulfate in Binding between the SARS-CoV-2 Spike Protein and Host Angiotensin-Converting Enzyme II. Journal of Chemical Information and Modeling, 2022. 62(3): p. 656–667.

5.   Mao, R., X. Wang, and J. Gao, Bridging Carotenoid-to-Bacteriochlorophyll Energy Transfer of Purple Bacteria LH2 With Temperature Variations: Insights From Conformational Changes. Front Chem, 2021. 9: p. 764107.

6.   Mao, R., L. Bie, M. Xu, X. Wang, and J. Gao, Antiviral drug design based on the opening mechanism of spike glycoprotein in SARS-CoV-2. Phys Chem Chem Phys, 2021. 23(22): p. 12549–12558.

7.   Hu, Z., L. Bie, J. Gao, and X. Wang, Insights into Selectin Inhibitor Design from Endogenous Isomeric Ligands of SLea and SLex. Journal of Chemical Information and Modeling, 2021. 61(12): p. 6085–6093.

8.   Chu, X.-Y., S.-M. Chen, K.-W. Zhao, T. Tian, J. Gao, and H.-Y. Zhang, Plausibility of Early Life in a Relatively Wide Temperature Range: Clues from Simulated Metabolic Network Expansion. Life, 2021. 11(8): p. 738.

9.   Bie, L.H., J.W. Fei, and J. Gao, Molecular mechanism of methyl-dependent and spatial-specific DNA recognition of c-Jun homodimer. J Mol Model, 2021. 27(8): p. 227.

10.  Zhao, W., Q. Li, X.H. Huang, L.H. Bie, and J. Gao, Toward the Prediction of Multi-Spin State Charges of a Heme Model by Random Forest Regression. Front Chem, 2020. 8: p. 162.

11.  Zhang, Y.W., C.L. Tamba, Y.J. Wen, P. Li, W.L. Ren, Y.L. Ni, J. Gao, and Y.M. Zhang, mrMLM v4.0.2: An R Platform for Multi-locus Genome-wide Association Studies. Genomics Proteomics Bioinformatics, 2020. 18(4): p. 481–487.

12.  Zhang, Y., B. Suo, Z. Wang, N. Zhang, Z. Li, Y. Lei, W. Zou, J. Gao, D. Peng, Z. Pu, Y. Xiao, Q. Sun, F. Wang, Y. Ma, X. Wang, Y. Guo, and W. Liu, BDF: A relativistic electronic structure program package. J Chem Phys, 2020. 152(6): p. 064113.

13.  Zhang, X., Z. Wang, J. Gao, and W. Liu, Chlorination versus hydroxylation selectivity mediated by the non-heme iron halogenase WelO5. Phys Chem Chem Phys, 2020. 22(16): p. 8699–8712.

14.  Zhan, F., S. Ding, W. Xie, X. Zhu, J. Hu, J. Gao, B. Li, and Y. Chen, Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches. Food Hydrocolloids, 2020. 105.

15.  Wang, X.C. and J. Gao, Atomic partial charge predictions for furanoses by random forest regression with atom type symmetry function. Rsc Advances, 2020. 10(2): p. 666–673.

16.  Wang, X.C., L.H. Bie, J.W. Fei, and J. Gao, Insights into the Loop at the E-Selectin Binding Site: From Open to Close Conformation. Journal of Chemical Information and Modeling, 2020. 60(10): p. 5153–5161.

17. Dong, T.G., H. Peng, X.F. He, X. Wang, and J. Gao, Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex. Front Chem, 2020. 8: p. 344.

18.  Zhu, J., C. Wang, J. Gao, H. Wu, and Q. Sun, Aggregation of Fucoxanthin and Its Effects on Binding and Delivery Properties of Whey Proteins. J Agric Food Chem, 2019. 67(37): p. 10412–10422.

19. Zhou, J., L. Fang, Z. Yang, S. Xu, M. Lv, Z. Sun, J. Chen, D. Wang, J. Gao, and S. Xiao, Identification of novel proteolytically inactive mutations in coronavirus 3C-like protease using a combined approach. FASEB J, 2019. 33(12): p. 14575–14587.

20.  Tian, T., X.Y. Chu, Y. Yang, X. Zhang, Y.M. Liu, J. Gao, B.G. Ma, and H.Y. Zhang, Phosphates as Energy Sources to Expand Metabolic Networks. Life (Basel), 2019. 9(2).

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

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

23. Wang, H., F. Liu, T. Dong, L. Du, D. Zhang, and J. Gao, Charge-Transfer Knowledge Graph among Amino Acids Derived from High-Throughput Electronic Structure Calculations for Protein Database. ACS Omega, 2018. 3(4): p. 4094–4104.

24. Du*, L., F. Liu, Y. Li, Z. Yang, Q. Zhang, C. Zhu, and J. Gao*, 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): p. 2821–2831.

25. Bie, L., F. Liu, Y. Li, T. Dong, J. Gao, L. Du, and Q. Yuan, Spin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complex. Physical Chemistry Chemical Physics, 2018. 20(23): p. 15852–15862.

26. Bie, L., L. Du, Q. Yuan*, and J. Gao*, 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): p. 159.

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

28. Liu, F., L. Du*, Z. Lan, and J. Gao*, Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens. Photochemical & Photobiological Sciences, 2017. 16: p. 211–219.

29. Jing, Y., J. Gao, C. Liu, and D. Zhang*, Theoretical Insight into the Conversion Mechanism of Glucose to Fructose Catalyzed by CrCl2 in Imidazolium Chlorine Ionic Liquids. J Phys Chem B, 2017. 121(9): p. 2171–2178.

30. Dong, M., J. Gao, C. Liu, and D. Zhang, DFT Study on the Formation Mechanism of Normal and Abnormal N-Heterocyclic Carbene–Carbon Dioxide Adducts from the Reaction of an Imidazolium-Based Ionic Liquid with CO2. The Journal of Physical Chemistry B, 2017. 121(44): p. 10276–10284.

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

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

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

34. Xie, M., L. Wang*, F. Liu, D. Zhang, and J. Gao*, Dynamic Conversion Between Se-N Covalent and Noncovalent Interactions. J Phys Chem A, 2016. 120(45): p. 9081–9088.

35. Liu, F., L. Du*, D. Zhang, and J. Gao*, 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): p. 710–717.

36. Wang, Q., J. Gao*, D. Zhang, and C. Liu, 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): p. 1–11.

37. Qi, Y., J. Gao, D. Zhang*, and C. Liu, Comparative theoretical study of formic acid decomposition on PtAg(111) and Pt(111) surfaces. RSC Advances, 2015. 5(27): p. 21170–21177.

38.  Liu, Y.F., J. Guan, D. Hu, L. Du, H. Sun, J. Gao, J. Zhao*, and Z. Lan*, Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells. The Journal of Physical Chemistry C, 2015. 119(16): p. 8417–8430.

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

40. Jingjing, L., G. Jun, Z. Dongju*, and L. Chengbu, Theoretical investigation of the mechanism for the degradation of cellulose promoted by imidazolium-based acidic ionic liquids. Scientia Sinica Chimica, 2015. 45(12): p. 1299.

41. Zhang, Y., D. Zhang*, J. Gao, J. Zhan, and C. Liu, New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study. The Journal of Physical Chemistry A, 2014. 118(2): p. 449–456.

42. Wang, L., J. Gao*, F. Bi, B. Song, and C. Liu, 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): p. 9140–9147.

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

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

45. Li, J., Z. Han, D. Zhang*, J. Gao, and C. Liu, Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H. Applied Catalysis A: General, 2014. 487(0): p. 54–61.

46. Jiang, X., J. Gao, T. Huynh, P. Huai, C. Fan, R. Zhou*, and B. Song*, An improved DNA force field for ssDNA interactions with gold nanoparticles. The Journal of Chemical Physics, 2014. 140(23): p. 234102.

47. He, L., X. Sun, X. Sun, J. Gao, C. Zhang, H. Cao, and S. Wang, OH-initiated AOPs degradation mechanism of ibuprofen in aqueous environments. Canadian Journal of Chemistry, 2014. 92(9): p. 831–837.

48. Wang, J., Q. Hou, X. Sheng, J. Gao, Y. Liu*, and C. Liu, Theoretical study on the deglycosylation mechanism of rice BGlu1 beta-glucosidase. International Journal of Quantum Chemistry, 2013. 113(8): p. 1071–1075.

49. Sheng, X., J. Gao, Y. Liu*, and C. Liu, Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase. Journal of Molecular Graphics and Modelling, 2013. 44(0): p. 17–25.

50. Du, L., J. Gao*, F. Bi, L. Wang, and C. Liu*, A polarizable ellipsoidal force field for halogen bonds. Journal of Computational Chemistry, 2013. 34(23): p. 2032–2040.

51. Che, X., J. Gao*, Y. Liu, and C. Liu, Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase.Journal of Inorganic Biochemistry, 2013. 122(0): p. 1–7.

52. Che, X., J. Gao*, L. Du, and C. Liu*, Theoretical Investigation of the High-Spin "Fe-Proximal Oxygen" Catalytic Mechanism of Rat Cysteine Dioxygenase. Journal of Theoretical and Computational Chemistry, 2013. 12(3): p. 1350001–10.

53.  Bi, F., J. Gao*, L. Wang, L. Du, B. Song, and C. Liu, 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): p. 16–22.

54.  Xiong, Z., J. Gao*, D. Zhang, and C. Liu^*, Hydrogen bond network of 1-alkyl-3-methylimidazolium ionic liquids: a network theory analysis. Journal of Theoretical and Computational Chemistry, 2012. 11(3): p. 587–598.

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

56.  Sun, X., R. Zhu, J. Gao, D. Zhang^*, and D. Feng, Theoretical Elucidation on the Regio-, Diastereo-, and Enantio-selectivities of Chiral Primary-Tertiary Diamine Catalyst for Asymmetric Direct Aldol Reactions of Aliphatic Ketones. Journal of Physical Chemistry A, 2012. 116: p. 7082–7088.

57.  Liu, Y., D. Zhang^*, J. Gao, and C. Liu, Theoretical Elucidation of the Mechanism of Cleavage of the Aromatic C-C Bond in Quinoxaline by a Tungsten-Based Complex [W(PMe3)4(η2-CH2PMe2)H]. Chemistry-a European Journal, 2012. 18(48): p. 15537–15545.

58.  Hou, Q., J. Wang, J. Gao, Y. Liu*, and C.b. Liu, QM/MM studies on the catalytic mechanism of Phenylethanolamine N-methyltransferase. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 2012. 1824(4): p. 533–541.

59.  Hou, Q., J. Gao, Y. Liu, and C. Liu, A QM/MM study on the catalytic mechanism of pyruvate decarboxylase. Theoretical Chemistry Accounts, 2012. 131(10).

60.  Gao, J., Z. Li^*, T. Russell, and Z. Li, Antibody affinity purification using metallic nickel particles. Journal of Chromatography B, 2012. 895–896(0): p. 89–93.

61. Du, L., J. Gao^*, Y. Liu, D. Zhang, and C. Liu*, The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study. Organic & Biomolecular Chemistry, 2012. 10(5): p. 1014–1024.

62.  Du, L., J. Gao*, Y. Liu, and C.b. Liu*, Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme. Journal of Physical Chemistry B, 2012. 116(39): p. 11837–11844.

63.  Che, X., J. Gao*, D. Zhang, and C. Liu*, 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: p. 5510–5517.

64.  Li, Z., J. Gao, and V. Pabuwal, Analyzing Inter-Residue Interactions for Structure Modeling of Helical Membrane Proteins. Biophysical Journal, 2011. 100(3): p. 203.

65.  Cui, P., D. Zhang, Y. Liu, S. Yuan, B. Li, J. Gao, and C. Liu, Tight-binding model method and its applications in DNA molecules. SCIENTIA SINICA Chimica, 2011. 41(4): p. 748–755.

66.  Wang, Q., J. Gao, Y. Liu, and C. Liu, Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation. Chemical Physics Letters, 2010. 501(1-3): p. 113–117.

67.  Wang, L., Y. Sun, J. Gao, X. Lin, and C. Liu, Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic. Dalton Transactions, 2010. 39(42): p. 10249–10255 

68.  Hou, Q., L. Du, J. Gao, Y. Liu, and C. Liu, QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase. Journal of Physical Chemistry B, 2010. 114(46): p. 15296–15300 

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

70.  Gao, J. and Z. Li, 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): p. 547–556.

71.  Gao, J. and Z. Li, Inter-residue interactions in protein structures exhibit power-law behavior. Biopolymers, 2008. 89(12): p. 1174–178.

72.  Gao, J. and Z. Li, 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): p. 755–763.

73.  Galan, J.F., J. Gao, V. Pabuwal, P.J. Meek, and Z. Li, Application of Network Theory in Understanding and Predicting Protein Structure and Function. Current Proteomics, 2008. 5(3): p. 181–190.

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

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