个人简历

1997-2001 吉林大学化学系 化学专业 获学士学位 2001-2006 吉林大学理论化学研究所 物理化学专业 获博士学位 2006-2008 吉林大学理论化学研究所 讲 师 2008-2009 吉林大学理论化学研究所 副教授 硕士研究生指导教师 2009-至今 吉林大学理论化学研究所教 授 博士研究生指导教师 2010-2011 香港大学 访问学者

研究领域

本课题组主要从事生物大分子稳定化的理论探索；蛋白构象与功能的调控机制；计算机辅助药物设计；酶催化反应的微观机制等方面的研究工作。在细胞色素P450 酶类、葡萄糖转运蛋白、酪氨酸激酶、丝氨酸蛋白酶等多种蛋白的结构预测、催化反应机理、小分子抑制剂设计等方面做了一系列的研究工作（一）蛋白与核酸的相互作用 （二）蛋白质的结构-功能关系研究 （三）酶催化反应机理的研究 （四）计算机辅助药物设计 （五）理论与实验结合的相关研究工作

近期论文

1.Zhuang C-B, Zheng Q-C*. QM/MM calculations and MD simulations of acetolactate decarboxylase to reveal substrate R/S-acetolactate binding mode and stereoselective catalytic mechansim[J]. RSC Advances, 2016, 6(94): 91852-91859. 2.Wang Q, Zheng Q-C*, Zhang H-X*. Exploring the mechanism how AF9 recognizes and binds H3K9ac by molecular dynamics simulations and free energy calculations[J]. Biopolymers, 2016, 105(11): 779-786. 3.Niu R-J, Zheng Q-C*, Zhang H-X. Molecular basis of the recognition of FMN by a HAD phosphatase TON_0338[J]. Journal of Molecular Graphics and Modelling, 2016, 69: 17-25. 4.Li X-X, Wang Y, Zheng Q-C*, Zhang H-X. Detoxification of 1-methyl-4-phenyl-1, 2, 3, 6-tetrahydropyridine (MPTP) by cytochrome P450 enzymes: A theoretical investigation[J]. Journal of Inorganic Biochemistry, 2016, 154: 21-28. 5.Li W-K, Zheng Q-C*, Zhang H-X. Exploring the mechanism of how tvMyb2 recognizes and binds ap65-1 by molecular dynamics simulations and free energy calculations[J]. Molecular BioSystems, 2016, 12(1): 76-84. 6.Dai L, Li W, Sun F, Li B-Z, Zhang H-X*, Zheng Q-C*, Liang C-Y*. A strategy of designing the ligand of antibody affinity chromatography based on molecular dynamics simulation[J]. Journal of Chromatography A, 2016, 1463: 81-89. 7.Zhang Y-L, Zheng Q-C*, Zhang J-L, et al. Insights into the epimerization activities of Ra CE and pAGE: the quantum mechanics/molecular mechanics simulations[J]. RSC Advances, 2015, 5(124): 102284-102293. 8.Fan X-T, Wang L, Luo Q, Zhao L-L, Xu J-Y*, Zheng Q-C*. Construction of giant branched nanotubes from cyclodextrin-based supramolecular amphiphiles[J]. Chemical Communications, 2015, 51(30): 6512-6514. 9.Cui Y-L, Zheng Q-C*, Zhang J-L, Zhang H-X*. Molecular basis of the recognition of arachidonic acid by cytochrome P450 2E1 along major access tunnel[J]. Biopolymers, 2015, 103(1): 53-66. 10.Cui Y-L, Xue Q, Zheng Q-C*, et al. Structural features and dynamic investigations of the membrane-bound cytochrome P450 17A1[J]. Biochimica et Biophysica Acta (BBA)-Biomembranes, 2015, 1848(10): 2013-2021. 11.Chen L, Zheng Q-C*, Zhang H-X. Insights into the effects of mutations on Cren7–DNA binding using molecular dynamics simulations and free energy calculations[J]. Physical Chemistry Chemical Physics, 2015, 17(8): 5704-5711. 12.Xue, Q, Zheng, Q-C*, Zhang, J-L, Cui, Y-L & Zhang, H-X. Exploring the Mechanism How Marburg Virus VP35 Recognizes and Binds dsRNA by Molecular Dynamics Simulations and Free Energy Calculations[J]. Biopolymers, 2014, 101(8): 849-860.（封面文章） 13.Xue, Q, Zheng, Q-C*, Zhang, J-L, Cui, Y-L, Chu, W-T & Zhang, H-X*. Mutation and low pH effect on the stability as well as unfolding kinetics of transthyretin dimer[J]. Biophysical Chemistry, 2014, 18: 8-15. 14.Wang, Y-J, Liu, D, Zheng, Q-C, Zhao, Q, Zhang, H-J, Ma, Y, Fallon, J-K., Fu, Q, Haynes, M.T., Lin, G., Zhang, R., Wang, D., Yang, X., Zhao, L., He, Z. & Liu, F. Disulfide Bond Bridge Insertion Turns Hydrophobic Anticancer Prodrugs into Self-Assembled Nanomedicines[J]. Nano Letters, 2014, 14(10): 5577-5583. 15.Li, X-X. Zheng, Q-C*, Wang, Y*& Zhang, H-X. Theoretical insights into the reductive metabolism of CCl4 by cytochrome P450 enzymes and the CCl4-dependent suicidal inactivation of P450[J]. Dalton Transactions, 2014, 43(39): 14833-14840. 16.Zhang, J-L, Zheng, Q-C*, Chu, W-T & Zhang, H-X. Drug Design Benefits from Molecular Dynamics: Some Examples[J]. Current Computer-Aided Drug Design, 2013, 9(4): 532-546.（邀请综述） 17.Xue, Q, Zhang, J-L, Zheng, Q-C*, Cui, Y-L, Chen, L, Chu, W-T & Zhang, H-X*. Exploring the Molecular Basis of dsRNA Recognition by Mss116p Using Molecular Dynamics Simulations and Free-Energy Calculations[J]. Langmuir, 2013, 29(35): 11135-11144. 18.Cui, Y-L, Zheng, Q-C*, Zhang, J-L, Xue, Q, Wang, Y & Zhang, H-X*. Molecular Dynamic Investigations of the Mutational Effects on Structural Characteristics and Tunnel Geometry in CYP17A1[J]. Journal of Chemical Information and Modeling, 2013, 53(12): 3308-3317.（封面文章） 19.Cui, Y-L, Zhang, J-L, Zheng, Q-C*, Niu, R-J, Xu, Y, Zhang, H-X* & Sun, C-C. Structural and Dynamic Basis of Human Cytochrome P4507B1: A Survey of Substrate Selectivity and Major Active Site Access Channels[J]. Chemistry-a European Journal, 2013, 19(2): 548-556. 20.Chu, W-T & Zheng, Q-C*. Conformational Changes of Enzymes and DNA in Molecular Dynamics: Influenced by pH, Temperature, and Ligand in Dynamics of Proteins and Nucleic Acids[J]. KarabenchevaChristova, T, 2013, 92: 179-217.（邀请综述）