个人简介

刘永军，男，1964年10月出生，山东省淄博市人，研究员。2001年7月毕业于山东大学化学与化工学院，获理学博士学位。2001年11月至2004年7月在加拿大SimonFraserUniversity从事博士后研究。2004年7月回国后，任山东大学化学与化工学院教授，目前从事功能材料和天然药物化学方面的研究工作。在国内外重要学术刊物上发表论文50余篇，2001年获山东大学未来之星奖学金；1998年山东省教委科技进步三等奖；1996山东省教委科技进步三等奖；1994年获山东省教委科技进步二等奖。

研究领域

天然药物化学

物理化学、理论与计算化学 1.酶催化反应机理研究 主要采用理论化学方法对一些重要蛋白酶的催化机理进行研究，重点探讨活性中心进行的化学反应过程、各种中间体和过渡态的结构和能量关系，研究重要残基对催化反应的影响规律，为酶催化反应的实验研究、酶工程奠定重要的理论基础。 2.有机小分子催化反应研究 主要采用理论化学方法研究一些新颖的有机小分子催化剂的催化反应机理，包括反应的立体选择性和区域选择性活性研究，设计活性更高的催化剂。 3.功能材料体系的理论计算与分子模拟 主要采用量子化学方法对一些重要功能材料的结构-性能关系进行研究，设计性能更优的功能材料。

近期论文

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A QM/MM study of the catalyticmechanism of a-1,4-glucan lyase from the red seaweed Gracilariopsislemaneiformis. Hao Su, Lihua Dong, Yongjun Liu*.RSC Advances. 2014, 4, 54395-54408. Insights into the catalytic mechanism ofdTDP-glucose 4,6-dehydratase from quantum mechanism/molecular mechanicssimulation. Guangcai Ma, Lihua Dong, Yongjun Liu*.RSC Advances. 2014, 4, 35449-35458. A theoretical study o fthe catalytic mechanism ofoxalyl-CoA decarboxylase, an enzyme for treating urolithiasis. Xiang Sheng, YongjunLiu*,Rui Zhang.RSC Advances. 2014, 4, 35777-35788. QM/MM study of the reaction mechanism of the carboxyltransferase domain of pyruvate carboxylase from Staphylococcus aureus. XiangSheng, Yongjun Liu*.Biochemistry, 2014, 53, 4455-4466. QM/MM studies of the mechanism of unusualbifunctional fructose-1,6-bisphosphate aldolase/phosphatase. Qianqian Hou,Xiang Sheng, Yongjun Liu*.Phys. Chem. Chem. Phys. 2014, 16, 11366-11373 A QM/MM study of the catalytic mechanism of aspartateammonia lyase. Jing Zhang, YongjunLiu*.Journal of Molecular and Graphic Modelling, 2014, 51,113-119 Water promoting electron hole transport betweentyrosine and cystein in proteins via special mechanism: Double proton coupledelectron transfer. Xiaohua Chen*, Guangcai Ma, Weichao Sun, Hongjing Dai, DongXiao, Yangfang Zhang, Xin Qin, YongjunLiu*, Yuxiang Bu.J. Am. Chem. Soc. 2014, 136(2), 4515-4524 A QM/MM study of the catalytic mechanism ofnicotinamidase. Xiang Sheng, YongjunLiu*.Org. Biomol. Chem. 2014, 12, 1265-1277 The reaction mechanism of UDP-GlcNAC 5,6-dehydratase:a quantum mechanical/molecular mechanical(QM/MM) study. Guangcai Ma, YongjunLiu*.Theoretical Chemistry Accounts, 2014, 133, 1524. The structures and properties of halogen bondsinvolving polyvalent halogen in complexes of FXOn (X=Cl, Br; n=0-3)-CH3CN. NaCheng, Fuzhen Bi, Yongjun Liu*,Changqiao Zhang, Chengbu Liu. New J. Chem. 2014, 38, 1256-1263 QM/MM study on the catalytic mechanism ofcyclohexane-1,2dione hydrolase (CDH). Wenyou Zhu, Yongjun Liu*.Theoretical Chemistry Accounts, 2014, 133, 1442-1450 Theoretical investigation on the regioselectivity ofNi(COD)2-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2. YiZhao, Yuxia Liu, Siwei Bi*, Yongjun Liu*.Journal of Organometallic Chemistry,2014, 758, 45-54 Theoretical Investigation on the dissociation of(R)-benzoin catalyzed by benzaldehyde lyase. Jing Zhang, Xiang Sheng, QianqianHou, Yongjun Liu*.International Journal of Quantum Chemistry,2014, 114, 375-382 A density functional theory study on the catalyticmechanism of hydroxycinnamyl-CoA hydrogen-lyase. Guangcai Ma, Yulin Li, LixinWei, Yongjun Liu*, Chengbu Liu.International Journal of Quantum Chemistry,2014, 114, 249-254 Theoretical Study of the Catalytic Mechanism of E1Subunit of 2 Pyruvate Dehydrogenase Multienzyme Complex from Bacillus 3stearothermophilus. Xiang Sheng, YongjunLiu*.Biochemistry, 2013, 52, 8079-8093 Insight into the mechanism of aminomutase reaction: Acase study of phenylalanine aminomutase by computational approach. Kang Wang,Qianqian Hou, Yongjun Liu*.Journalof Molecular Graphics and Modelling, 2013, 46, 65-73. Methanolysis of Si(OCH3)4 and Al(OCH3)3 alkoxides: Acomparative study with DFT method. Xueli Cheng*, Guofang He, Liqing Li, Yongjun Liu*. Computationaland Theoretical Chemistry, 2013 , 1023, 19–23 Theoretical investigations on the synthesis mechanismof cyanuric acid from NH3 and CO2. Xueli Cheng*, Yanyun Zhao , WeiqunZhu, Yongjun Liu*.J Mol Model. 2013, 19, 5037–5043 Computational studies on the catalytic mechanismof phosphoketolase. Jing Zhang, YongjunLiu*.Computational and Theoretical Chemistry,2013, 1025, 1–7 Role of F- in the hydrolysis–condensation mechanismsof silicon alkoxide Si(OCH3)4: a DFT investigation. Xueli Cheng,*YanyunZhao, Yongjun Liu*, Feng Li.New J.Chem. 2013, 37, 371-1377 A theoretical study on the halogen bondinginteractions of C6F5I with a series of group 10 metal monohalides. NaCheng, Yongjun Liu*, ChangqiaoZhang, Chengbu Liu. J Mol Model 2013, 19, 3821-3829 Mechanistic investigations of Al(OH) oligomerizationmechanisms. Xueli Cheng, Wenchao Ding, Yongjun Liu*. J Mol Model 2013,19, 1565–1572 Theoretical study on the degradation of ADP-ribosepolymer catalyzed by poly(ADP-ribose) glycohydrolase. Qianqian Hou, Xin Hu,Xiang Sheng, Yongjun Liu*,Chengbu Liu.Journalof Molecular Graphics and Modelling 2013, 42, 26-31 Theoretical study on the proton shuttle mechanism ofsaccharopine dehydrogenase. Xiang Sheng, Jun Gao, Yongjun Liu*, Chengbu Liu. Journal of Molecular Graphics and Modelling 2013, 44, 17-25"