1) Jun Gao, Wenjian Liu*, Bo Song and Chengbu Liu, Time-dependent four-component relativistic density functional theory for excitation energies, The Journal of Chemical Physics, 121, 6658, 2004.
2) Jun Gao, Wenli Zou, Wenjian Liu*, Yunlong Xiao, Daoling Peng, Bo Song and Chengbu Liu, Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel, The Journal of Chemical Physics, 123, 054102， 2005.
3) Jhenny F. Galan, Jun Gao, Vagmita Pabuwal, Peter J. Meek and Zhijun Li*, Application of Network Theory in Understanding and Predicting Protein Structure and Function, Current Proteomics, 5, 181-190, 2008.
4) 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.
5) Jun Gao and Zhijun Li*, Inter-residue interactions in protein structures exhibit power-law behavior, Biopolymers, 89, 1174-178, 2008.
6) 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.
7) Jun Gao and Zhijun Li*, Uncover the conserved property underlying sequence-distant and structure-similar proteins, Biopolymers, 93, 340-347, 2010.
8) Qianqian Hou, Likai Du, Jun Gao, Yongjun Liu* and Chengbu Liu, QM/MM Study on the Reaction Mechanism of O6-Alkylguanine?DNA Alkyltransferase, The Journal of Physical Chemistry B, 114, 15296-15300, 2010.
9) Lili Wang, Youmin Sun*, Jun Gao, Xianjie Lin and Chengbu Liu*, Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic, Dalton Transactions, 39, 10249-10255 2010
10) 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
11) Peng Cui, DongJu Zhang, YongJun Liu, ShiLing Yuan, BaiQing Li, Jun Gao and Chengbu Liu*, Tight-binding model method and its applications in DNA molecules, Scientia Sinica Chimica, 41, 748-755, 2011
12) Likai Du, Jun Gao*, Yongjun Liu, Dongju Zhang and Chengbu Liu*, The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study, Organic & Biomolecular Chemistry, 10, 1014-1024, 2012
13) Qianqian Hou, Jinghu Wang, Jun Gao, Yongjun Liu* and Chengbu Liu, QM/MM studies on the catalytic mechanism of Phenylethanolamine N-methyltransferase, Biochimica et Biophysica Acta, 1824, 533-541, 2012
14) 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, accepted, 2012
15)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
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