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Lijuan Zhu, Wei Yang, YanYan Meng, Yanzhi Gao, Xuemei Pu*, Menglong Li, Effects of organic solvent and the crystal water on γ-chymotrypsin in acetonitrile media: observations from molecular dynamics simulation and DFT calculation, J. Phys .Chem. B, 2012, 116, 3292-3304
Xiuchan Xiao, Ying Tan, Lijuan Zhu, Yanzhi Guo, Zhining Wen, Menglong Li,Xuemei Pu*, Anmin Tian, Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study, J. Mol. Model, 2012, 138, 1389-1399
Wenli Qin, Yizhou Li, Juan Li, Lezheng Yu, Di Wu, Runyu Jing, Xuemei Pu, Yanzhi Guo, Menglong Li, Predicting deleterious non-synonymous single nucleotide polymorphisms in signal peptides based on hybrid sequence attributes. Comput. Bio. Chem. 2012, 36, 31-35
Yong Zou, Zhiqiang Guan, Zhanyuan Zhang, Yan Huang, Nana Wang, Zhiyun Lu, Qing Jiang, Junsheng Yu, Yu Liu, Xuemei Pu, Synthesis and photovoltaic properties of conjugated copolymers bearing planar acenaphtho[1,2-b]quinoxaline moiety with deep HOMO level, J. Mater. Sci.，2012, 47, 5535–5545.
Ming Li, Hui Zeng, Yanyan Meng, Huiqin Sun, Song Liu, Zhiyun Lu, Yan Huanga, Xuemei Pu*, Fine tuning of emission color of iridium(III) complexes from yellow to red via substituent effect on 2-phenylbenzothiazole ligands: synthesis, photophysical,electrochemical and DFT study, Dalton Trans., 2011, 40, 7153-7164
Ying Tan, Lijuan Zhu, Xiuchan Xiao， Yanzhi Guo, Menglong Li, Anmin Tian, Xuemei Pu,*, A Comparative study of Meta/Para Substitution effects on the Hydrogen-Bonded Complex of Aniline-H2O：Observations from Computation, J. Theor .Comput. Chem.,2011, 10, 567-579.
Shuhua He, Ying Tan, Xiuchan Xiao, Lijuan Zhu, Yanzhi Guo, Menglong Li, Anmin Tian, Xuemei Pu*, Ning-Bew Wong, Substituent effects on electronic character of the C=N group and trans/cis isomerization in the C-substituted imine derivatives:A computational study, J. Mol. Struct-Theochem, 2010, 951, 7-13
Yanzhi Guo, Xuemei Pu, Menglong Li, et.al., Short Report PRED_PPI:a server for predicting protein-protein interactions based on sequence data with probability assignment, BMC Research Notes, 2010,3,145
Anqun Chen , Xuemei Pu*, Shuhua He, Yanzhi Guo, Menglong Li, Ning-Bew Wong, Anmin Tian, Solvent Effects on Isolated Formamide and Its Monohydrated Complex: Observations from PCM Study，New J. Chem., 2009, 33, 1709-1719
Jingjing Liu, Yan Huang, Xuemei Pu, Zhiyun Lu, et.al.A sextuple hydrogen bonding molecular duplex bearing 1,8-naphthalimide moieties and polymer light-emitting diode based on it, J. Mater. Chem., 2009, 19, 7753-7758
Rong-Quan Xiao, Yan-Zhi Guo, Yu-Hong Zeng, Hai-Feng Tan, Xue-Mei Pu, Meng-Long Li , Short Report PRED_PPI:a server for predicting protein-protein interactions based on sequence data with probability assignment, Journal of Biomedical Science and Engineering, 2009, 2, 51-56
Menghui Cheng,Xuemei Pu*,Ning-Bew Wong , Menglong Li, Anmin Tian, Substituent Effects on the Hydrogen-bonded Complex of Aniline-H2O: A Computational Study, New J. Chem., 2008, 32, 1060-1070
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