(1). Qiang Wang, Jun Gao*, Dongju Zhang, and Chengbu 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, 450-451: 1-11,2015.
(2). Fang Liu, Likai Du*, Jun Gao*, Lili Wang, et al., Application of polarizable ellipsoidal force field model to pnicogen bonds, Journal Of Computational Chemistry, 36: 441-448,2015.
(3). Yanfang Zhang, Dongju Zhang, Jun Gao, Jinhua Zhan, et al., New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study, The Journal of Physical Chemistry A, 118: 449-456,2014.
(4). Lili Wang, Jun Gao*, Fuzhen Bi, Bo Song, et al., 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, 118: 9140-9147,2014.
(5). Lili Wang, Xin Che, Huiliang Li, Jun Gao*, et al., Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor, Theoretical Chemistry Accounts, 133: 1-8,2014.
(6). Li Shen, Yuhan Chen, Xiyou Li*, and Jun Gao*, Effects of Substituents on Tetracene Derivatives on Their Stabilities and Singlet Fission, Journal of Molecular Graphics and Modelling, 51: 86-96,2014.
(7). Jingjing Li, Zhe Han, Dongju Zhang, Jun Gao, et al., Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)4(η2-CH2PMe2)H, Applied Catalysis A: General, 487: 54-61,2014.
(8). Xiankai Jiang, Jun Gao, Tien Huynh, Ping Huai, et al., An improved DNA force field for ssDNA interactions with gold nanoparticles, The Journal of Chemical Physics, 140: 234102,2014.
(9). Jinghu Wang, Qianqian Hou, Xiang Sheng, Jun Gao, et al., Theoretical study on the deglycosylation mechanism of rice BGlu1 beta-glucosidase, International Journal Of Quantum Chemistry, 113: 1071-1075,2013.
(10). Xiang Sheng, Jun Gao, Yongjun Liu, and Chengbu Liu, Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase, Journal of Molecular Graphics and Modelling, 44: 17-25,2013.
(11). Likai Du, Jun Gao*, Fuzhen Bi, Lili Wang, et al., A polarizable ellipsoidal force field for halogen bonds, Journal Of Computational Chemistry, 34: 2032-2040,2013.
(12). Xin Che, Jun Gao*, Yongjun Liu, and Chengbu Liu, Metal vs. chalcogen competition in the catalytic mechanism of cysteine dioxygenase, Journal Of Inorganic Biochemistry, 122: 1-7,2013.
(13). Xin Che, Jun Gao*, Likai Du, and Chengbu Liu*, Theoretical Investigation of the High-Spin "Fe-Proximal Oxygen" Catalytic Mechanism of Rat Cysteine Dioxygenase, Journal of Theoretical and Computational Chemistry, 12: 1350001-10,2013.
(14). Fuzhen Bi, Jun Gao*, Lili Wang, Likai Du, et al., Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X;=F,Cl,Br;I) and ammonia, Chemical Physics, 426: 16-22,2013.
(15). Zichang Xiong, Jun Gao*, Dongju Zhang, and Chengbu Liu*, Hydrogen bond network of 1-alkyl-3-methylimidazolium ionic liquids: a network theory analysis, Journal of Theoretical and Computational Chemistry, 11: 587-598,2012.
(16). Qiang Wang, Jun Gao*, Yongjun Liu, and Chengbu Liu*, Molecular dynamics simulation of the interaction between protein tyrosine phosphatase 1B and aryl diketoacid derivatives, Journal of Molecular Graphics and Modelling, 38: 186-193,2012.
(17). Xiangting Sun, Rongxiu Zhu, Jun Gao, Dongju Zhang*, et al., 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, 116: 7082-7088,2012.
(18). Yuxia Liu, Dongju Zhang*, Jun Gao, and Chengbu 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, 18: 15537-15545,2012.
(19). Qianqian Hou, Jinhu Wang, Jun Gao, Yongjun Liu*, et al., QM/MM studies on the catalytic mechanism of Phenylethanolamine N-methyltransferase, Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1824: 533-541,2012.
(20). Qianqian Hou, Jun Gao, Yongjun Liu, and Chengbu Liu, A QM/MM study on the catalytic mechanism of pyruvate decarboxylase, Theoretical Chemistry Accounts, 1312012.
(21). Jun Gao, Zhijun Li*, Thomas Russell, and Zhiyu Li, Antibody affinity purification using metallic nickel particles, Journal Of Chromatography B, 895-896: 89-93,2012.
(22). Likai Du, Jun Gao*, Yongjun Liu, Dongju Zhang, et al., The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study, Organic & Biomolecular Chemistry, 10: 1014-1024,2012.
(23). Likai Du, Jun Gao*, Yongjun Liu, and Cheng bu Liu*, Water-Dependent Reaction Pathways: An Essential Factor for the Catalysis in HEPD Enzyme, Journal Of Physical Chemistry B, 116: 11837-11844,2012.
(24). Xin Che, Jun Gao*, Dongju Zhang, and Chengbu Liu*, How Do the Thiolate Ligand and its Relative Position Control the Oxygen Activation in the Cysteine Dioxygenase Model?, Journal Of Physical Chemistry A, 116: 5510-5517,2012.
(25). Zhijun Li, Jun Gao, and Vagmita Pabuwal, Analyzing Inter-Residue Interactions for Structure Modeling of Helical Membrane Proteins, Biophysical Journal, 100: 203,2011.
(26). Peng Cui, DongJu Zhang, YongJun Liu, ShiLing Yuan, Jun Gao et al., Tight-binding model method and its applications in DNA molecules, SCIENTIA SINICA Chimica, 41: 748-755,2011.
(27). Qiang Wang, Jun Gao, Yongjun Liu, and Chengbu Liu, Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation, Chemical Physics Letters, 501: 113-117,2010.
(28). Lili Wang, Youmin Sun, Jun Gao, Xianjie Lin, et al., Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic, Dalton Transactions, 39: 10249-10255 2010.
(29). Qianqian Hou, Likai Du, Jun Gao, Yongjun Liu, et al., QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase, Journal Of Physical Chemistry B, 114: 15296-15300 2010.
(30). Jun Gao and Zhijun Li, Uncover the conserved property underlying sequence-distant and structure-similar proteins, Biopolymers, 93: 340-347,2010.
(31). Jun Gao and Zhijun Li, Comparing four different approaches for the determination of inter-residue interactions provides insight for the structure prediction of helical membrane proteins, Biopolymers, 91: 547-556,2009.
(32). Jun Gao and Zhijun Li, Inter-residue interactions in protein structures exhibit power-law behavior, Biopolymers, 89: 1174-178,2008.
(33). Jun Gao and Zhijun 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,23: 755-763,2008.
(34). Jhenny F. Galan, Jun Gao, Vagmita Pabuwal, Peter J. Meek, et al., Application of Network Theory in Understanding and Predicting Protein Structure and Function, Current Proteomics, 5: 181-190,2008.
(35). Jun Gao, Wenli Zou, Wenjian Liu, Yunlong Xiao, et al., Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel, Journal Of Chemical Physics, 123: 054102 2005.
(36). Jun Gao, Wenjian Liu, Bo Song, and Chengbu Liu, Time-dependent four-component relativistic density functional theory for excitation energies, Journal Of Chemical Physics, 121: 6658,2004.