山东大学化学与化工学院物理化学刘永军

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姓名   刘永军

学位   理学博士

职称   教授，博士生导师

专业   物理化学、理论与计算化学

系所   理论化学研究所

电话   0531-88365576

地址   济南市历城区山大南路27号，山东大学化学院，化学新楼308室，250100

Email  yongjunliu_1@sdu.edu.cn

【学习及工作经历】

▲教育简历▲

2001.11-2004.06   加拿大Simon Fraser University, 化学系，博士后

1998.09-2001.06   山东大学，化学与化工学院，物理化学专业，理学博士学位

1985.09-1988.06   延边大学，理学院化学系, 有机化学专业，理学硕士学位

1981.09-1985.06    曲阜师范大学，化学与化工学院，化学专业，理学学士学位

▲工作经历▲

2004.10-至今山东大学化学与化工学院，教授, 物理化学专业/理论与计算化学专业, 博士生导师。

1988-2004 曲阜师范大学化学院工作，1992年晋升为讲师、1995年破格晋升为副教授、1998年破格晋升为教授。

2006年入选中国科学院“百人计划”，2006-2012期间，兼任中国科学院西北高原生物研究所研究员；2015年7月至今，兼任英国皇家化学会RSC Advances期刊的Associate Editor。

【主讲课程】

结构化学（本科生）

无机及分析化学实验（本科生）

物理化学实验（本科生）

计算量子化学（研究生）

【研究领域和兴趣】

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。

4. 药物作用机制的分子模拟

【主要论著】

在《J. Am. Chem. Soc》、《ACS Catalysis》、《 Phys. Chem. Chem. Phys. 》、《J. Phys. Chem.》  等国际著名杂志上发表学术论文100余篇。

2017:

106. Mechanistic Insights into the DecoupledDesaturation and Epoxidation Catalyzed by Dioxygenase AsqJ Involved in the Biosynthesisof Quinolone Alkaloids.

Hao Su, Xiang Sheng, Wenyou Zhu, Guangcai Ma, Yongjun Liu*.

ACS Catalysis, 2017, 7, 5534-5543.

105. Tryptophan Lyase (NosL): Mechanistic Insights into Amine Dehydrogenation and Carboxyl Fragment Migration by QM/MM calculations

Xiya Wang, Wenyou Zhu, Yongjun Liu*.

Catalysis Science & Technology, 2017, 7, 2846-2856.

104. Cleavage mechanism of the aliphatic C–C bond catalyzed by 2,4-dihydroxyacetophenone dioxygenase from sp. 4HAP: a QM/MM study.

Shujun Zhang, Xiya Wang, Yongjun Liu*.

Catalysis Science & Technology, 2017, 7, 911-922.

103. Mechanistic insights into the catalytic reaction of ferulic acid decarboxylase from Aspergillus niger: a QM/MM study.

Ge Tian, Yongjun Liu*.

Phys. Chem. Chem. Phys. 2017, 19, 7733-7742.

102. Insights into the unprecedented epoxidation mechanism of fumitremorgin B endoperoxidase (FtmOx1) from Aspergillus fumigatus by QM/MM calculations.

Xiya Wang, Hao Su, Yongjun Liu*.

Phys. Chem. Chem. Phys. 2017, 19, 7668-7677.

101. Theoretical study of the catalytic mechanism of glyoxylate carboligase and its mutant V51E.

Jing Zhang, Yongjun Liu*.

Theoretical Chemistry Accounts, 2017, 136, 45.

100. Theoretical insights into the protonation statesof active site cysteine and citrullination mechanism of Porphyromonas gingivalispeptidylarginine deiminase.

Chenxiao Zhao, Baoping Ling,Lihua Dong, Yongjun Liu*.

Proteins, 2017, 85,1518-1528.

99. Comparative studies of the catalytic mechanisms of two chorismatases: CH-fkbo and CH-Hyg5.

Lihua Dong, Yongjun Liu*.

Proteins, 2017, 85,1146-1158.

2016:

98. Mechanism of the Glutathione Persulfide Oxidation Process Catalyzed by Ethylmalonic Encephalopathy Protein 1.

Beibei Lin, Guangcai Ma, Yongjun Liu*.

ACS catalysis, 2016, 6,7010-7020.

97. Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis.

Hao Su, Xiang Sheng, Yongjun Liu*.

Phys. Chem. Chem. Phys. 2016, 18, 27928-27938.

96. Insights into the catalytic mechanism of N-acetylglucosaminidase glycoside hydrolase from Bacillus subtilis: a QM/MM study.

Hao Su, Xiang Sheng, Yongjun Liu*.

Org. Biomol. Chem. 2016, 14, 3432-3442.

95. QM/MM studies on the calcium-assisted b-elimination mechanism of pectate lyase from bacillus subtilis.

Guangcai Ma, Wenyou Zhu, Yongjun Liu*.

Proteins. 2016, 84, 1606-1605.

94. Structures and photoelectric properties of five benzotrithiophene isomers-based donor–acceptor copolymers.

Nan Cheng, Yuchen Ma, Yongjun Liu*, Changqiao Zhang*, Chengbu Liu.

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2016, 159, 262-268.

93. Theoretical study of the hydrolysis mechanism of dihydrocoumarin catalyzed by serum paraoxonase 1 (PON1): different roles of Glu53 and His115 for catalysis.

Beibei Lin, Hao Su, Guangcai Ma, Yongjun Liu*, Qianqian Hou.

RSC Advances. 2016, 6, 60376-60384.

92. Quantum mechanics and molecular mechanics study of the reaction mechanism of quorum quenching enzyme: N-acyl homoserine lactonase with C6-HSL.

Shujun Zhang, Hao Su, Guangcai Ma, Yongjun Liu*.

RSC Advances. 2016, 6, 23396-23402.

91. Catalytic mechanism of acetolactate decarboxylase from Brevibacillus brevis towards both enantiomers of a-acetolactate.

Chenxiao, Hao Su, Yongjun Liu*.

RSC Advances. 2016, 6, 80621-80629.

2015:

90. Uncoupled Epimerization and Desaturation by Carbapenem Synthase: Mechanistic Insights from QM/MM Studies.

Guangcai Ma, Wenyou Zhu, Hao Su, Na Cheng, Yongjun Liu*.

ACS Catalysis. 2015, 5, 5556-5566.

89. Ring Contraction Catalyzed by the Metal-Dependent Radical SAM Enzyme: 7‑Carboxy-7-deazaguanine Synthase from B. multivorans. Theoretical Insightsinto the Reaction Mechanism and the Influence of Metal Ions.

Wenyou Zhu, Yongjun Liu*.

ACS Catalysis. 2015, 5, 3953-3965.

88. A QM/MMstudy of the reaction mechanism of (R)-hydroxynitrile lyases fromArabidopsis

thaliana (AtHNL).

Wenyou Zhu,YongjunLiu*, Rui Zhang.

Proteins 2015;83:66–77.

87. Quantum Mechanics and Molecular Mechanics Study of the Catalytic Mechanism of Human AMSH-LP Domain Deubiquitinating Enzymes.

Wenyou Zhu,YongjunLiu*, Baoping Ling.

Biochemistry 2015; 54: 5225–5234.

86.Theoretical study of the hydrolysis mechanism of 2-pyrone-4,6-dicarboxylate (PDC) catalyzed by  LigI.

Shujun Zhang, Guangcai Ma, Yongjun Liu*, Baoping Ling.

Journal  of  Molecular  Graphics  and  Modelling. 2015, 61, 21-29.

85.Exploring thesubstrate-assisted acetylation mechanism by UDP-linked sugar N-acetyltransferasefrom QM/MM calculations: the role of residue Asn84 and the effects of starting geometries.

Guangcai Ma, Na Cheng,Hao Su, Yongjun Liu*.

RSC Advances. 2015,5, 7781-7788.

2014:

84. 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.

83. 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.

82. 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.

81.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.

80.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

79. A QM/MM study of the catalytic mechanism of aspartateammonia lyase.

Jing Zhang,  YongjunLiu*.

Journal of Molecular and Graphic Modelling, 2014, 51,113-119

78. 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.

77.A QM/MM study of the catalytic mechanism ofnicotinamidase.

Xiang Sheng, YongjunLiu*.

Org. Biomol. Chem. 2014, 12, 1265-1277

76.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.

75. 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

74. QM/MM study on the catalytic mechanism ofcyclohexane-1,2dione hydrolase (CDH).

Wenyou Zhu, Yongjun Liu*.

Theoretical Chemistry Accounts, 2014, 133, 1442-1450

73. Theoretical investigation on the regioselectivity ofNi(COD)2-catalyzed [2+2+2] cycloaddition of unsymmetric diynes and CO2.

Yi Zhao, Yuxia Liu, Siwei Bi*, Yongjun Liu*.

Journal of Organometallic Chemistry,2014, 758, 45-54

72. 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

71. 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

2013:

70. 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

69. 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.

68. 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

67. 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

66. Computational studies on the catalytic mechanismof phosphoketolase.

Jing Zhang,  YongjunLiu*.

Computational and Theoretical Chemistry,2013, 1025, 1–7

65. 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

64. A theoretical study on the halogen bondinginteractions of C6F5I with a series of group 10 metal monohalides.

Na Cheng,  Yongjun Liu*, ChangqiaoZhang, Chengbu Liu.

J Mol Model 2013, 19, 3821-3829

63. Mechanistic investigations of Al(OH) oligomerizationmechanisms.

Xueli Cheng, Wenchao Ding,  Yongjun Liu*.

J Mol Model 2013,19, 1565–1572

62.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

61.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

60. QM/MM study of the conversion mechanism of lysine tomethylornithine catalyzed by methylornithine synthase (PylB).

Wenyou Zhu, Yongjun Liu*, Rui Zhang.

Theor Chem Acc 2013, 132, 1385

59.Theoretical Study on the Deglycosylation Mechanism ofRice BGlu1 b-Glucosidase.

Jinhu Wang, Qianqian Hou, Xiang Sheng, Jun Gao, Yongjun Liu*, Chengbu Liu.

International Journal of Quantum Chemistry 2013,113, 1071–1075

58. Theoreticalstudy on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: Ahydrocarboxylation or a hydrosilylation process ?

Yi Zhao, Yuxia Liu, SiweiBi*,  Yongjun Liu*.

Journalof Organometallic Chemistry 2013,745-746, 166-172

57.  Metal vs.chalcogen competition in the catalytic mechanism of cysteine dioxygenase.

Xin Che, Jun Gao*,  Yongjun Liu,Chengbu Liu.

Journal of Inorganic Biochemistry 2013, 122, 1–7

56.X-ray crystallography and QM/MM investigation on theoligosaccharide synthesis mechanism of rice BGlu1 glycosynthases.

Jinhu Wang,Salila Pengthaisong, James R. Ketudat Cairns,  Yongjun Liu*.

Biochimicaet Biophysica Acta 2013, 1834, 536–545

55.Theoretical studies on the common catalytic mechanismof transketolase by using simplified models.

Xiang Sheng,  Yongjun Liu*, Chengbu Liu.

Journalof Molecular Graphics and Modelling 2013, 39, 23–28

2012:

54.  Mechanisms ofSilicon Alkoxide Hydrolysis–Oligomerization Reactions: A DFT Investigation.

Xueli Cheng, Dairong Chen,  YongjunLiu*.

ChemPhysChem2012, 13, 2392 – 2404

53.  A QM/MM studyon the catalytic mechanism of pyruvate decarboxylase.

Qianqian Hou, JunGao,  Yongjun Liu*, ChengbuLiu.

Theor Chem Acc 2012, 131,1280-1289

52.  QM/MMinvestigation on the catalytic mechanism of Bacteroides thetaiotaomicronalpha-glucosidase BtGH97a.

Jinhu Wang , Xiang Sheng , Yi Zhao, Yongjun Liu*, Chengbu Liu.

Biochimicaet Biophysica Acta, 2012, 1824, 750–758

51.  QM/MM studieson the catalytic mechanism of Phenylethanolamine N-methyltransferase.

Q.Q. Hou,J.H. Wang, J. Gao,  Y. J. Liu*,C.B. Liu.

Biochimicaet Biophysica Acta 2012, 1824, 533–541

50. QM/MM study of the mechanism of enzymatic limonene1,2-epoxide hydrolysis.

Q.Q. Hou, X. Sheng, J.H. Wang,  Y. J. Liu*,C.B. Liu.

Biochimicaet Biophysica Acta 2012, 1824, 263–268

49. Molecular dynamics simulations of the coenzyme inducedconformational changes of Mycobacterium tuberculosis l-alanine dehydrogenase.

Baoping Ling, Min Sun, Siwei Bi, Zhihong Jing,  Yongjun Liu*.

Journalof Molecular Graphics and Modelling 2012, 35, 1–10

48. Theoreticalstudies on the interaction of biphenyl inhibitors with Mycobacteriumtuberculosis protein tyrosine phosphatase MptpB.

Lihua Dong, Junyou Shi , Yongjun Liu*.

J Mol Model 2012, 18, 3847-3856

47. Water-Dependent Reaction Pathways: An Essential Factorfor the Catalysis in HEPD Enzyme.

Likai Du,Jun Gao*, Yongjun Liu*, Chengbu Liu*.

J. Phys. Chem. B 2012, 116, 11837−11844

46.The reaction mechanism of hydroxyethylphosphonatedioxygenase: a QM/MM study.

Likai Du, Jun Gao*,  Yongjun Liu, Dongju Zhang and Chengbu Liu*.

Org. Biomol. Chem. 2012, 10, 1014–1024

45.  Pb(II)metal–organic nanotubes based on cyclodextrins: biphasic synthesis, structuresand properties.

Yanhui Wei, Di Sun, Daqiang Yuan, Yongjun Liu, Yi Zhao, Xiyou Li, Suna Wang, Jianmin Dou, XingpoWang, Aiyou Hao, Daofeng Sun*.

Chemical  Sciences. 2012, 3, 2282–2287

44. Molecular  dynamics simulation  of  the interaction  between  protein tyrosine phosphatase 1B and aryl diketoacid derivatives.

Qiang Wang, JunGao*, Yongjun Liu, ChengbuLiu*.

Journalof Molecular Graphics and Modelling 2012, 38, 186–193

43. Theoreticalstudies on the mechanism of cyclic nucleotide monophosphate hydrolysis withinphosphodiesterases.

Xiaoran Cao, Chengbu Liu*,  Yongjun Liu.

Journalof Theoretical and Computational Chemistry 2012, 3, 573-586

42. Selectivity of[2+2] C＝O Cycloaddition and α-H Cleavage of Carbonyl Compounds onSi(100) Surface.

ZHANG Ji-Chao,CHENG Xue-Li,CHENG Yu-Qiao,MENG Xiang-Hua,  Liu Yongjun*, LIU Cheng-Bu.

Acta Phys.-Chim. Sin. 2012, 28 (8), 1849-1853

41. Activation ofβ2-Adrenergic Receptor Induced by Three Catecholamine Agonists: a Docking andMolecular Dynamics Study.

ZHANG Rui,DONG Li-hua, LING Bao-ping, WANG Zhi-guo,  Liu Yongjun *.

CHEM. RES. CHINESE UNIVERSITIES 2012,28(3), 493—499

2011:

40. Mechanisms ofHydrolysis Oligomerization of Aluminum Alkoxide Al(OC3H7)3.

Xueli Cheng, Yongjun Liu*, Dairong Chen.

J. Phys. Chem. A 2011, 115, 4719–4728

39. Computationalpredictions on the stereoselectivity of N-heterocyclic carbene catalyzedb-lactam synthesis.

Ke Tang, Jinhu Wang, Qianqian Hou, Xueli Cheng,  Yongjun Liu*.

Tetrahedron: Asymmetry, 2011, 22, 942–947

38. QM/MM studieson the glycosylation mechanism of rice BGlu1-glucosidase.

JinhuWang, QianqianHou, Lihua Dong,  Yongjun Liu*,Chengbu Liu.

Journalof Molecular Graphics and Modelling, 2011, 30, 148–152

37. Receptor-basedQSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-arylbenzimidazol-2-ones derivatives as progesterone receptor inhibitors.

J.H.Wang,Q.Q. Hou, K. Tang, X.L. Cheng, L.H. Dong,  Y. J. Liu*, C.B. Liu.

SAR and QSAR in Environmental Research, 2011,22,775-799

36. Theoretical Studies on the Structural Rearrangementof Ligand Binding Pocket in Human Vitamin D Receptor.

J.H.Wang, K. Tang, Q.Q.Hou, X.L. Cheng,  Y. J. Liu*,C.B. Liu.

International Journal of Quantum Chemistry,2011, 111, 3928–3937

35. Theoretical Studieson the Conformational Change of Adenosine Kinase Induced by Inhibitors.

LihuaDong, Junyou Shi, Jinhu Wang,  YongjunLiu*.

International Journal of Quantum Chemistry,2011, 111, 3980–3990

34. 紧束缚模型方法及其在DNA分子中的应用.

崔鹏, 张冬菊, 刘永军, 苑世领, 李柏青,  高军, 刘成卜*.

中国科学: 化学,2011, 41(4), 748 -755

33. Theoretical studieson the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone.

XiaoranCao, Chengbu Liu*, Yongjun Liu.

Computational and Theoretical Chemistry,2011, 963, 119–124

2010:

32.  QM/MM Study onthe Reaction Mechanism of O6-Alkylguanine DNA Alkyltransferase.

Qianqian Hou, Likai Du, Jun Gao, Yongjun Liu*, Chengbu Liu.

J. Phys. Chem. B 2010, 114, 15296–15300

31. TheoreticalInvestigations towards the Staudinger Reaction Catalyzed by N-HeterocyclicCarbene: Mechanism and Stereoselectivity.

Ke Tang, Jinhu Wang, Xueli Cheng,Qianqian Hou, Yongjun Liu*.

Eur. J. Org. Chem. 2010, 6249–6255

30.  3D-QSARStudies on C24-Monoalkylated Vitamin D3 26,23-Lactones and their C2a-ModifiedDerivatives with Inhibitory Activity to Vitamin D Receptor.

Jinhu Wang, KeTang, Qianqian Hou, Xueli Cheng, Lihua Dong,  Yongjun Liu*, Chengbu Liu.

Molecular Informatics. 2010, 29, 621 – 632

29.  Decarboxylationof pyrrole-2-carboxylic acid: A DFT investigation.

Xueli Cheng, Jinhu Wang, KeTang,  Yongjun Liu*, Chengbu Liu.

Chemical Physics Letters,2010, 496, 36–41

28.Theoretical studies on the interactions of XIAP-BIR3domain with bicyclic and tricyclic core monovalent Smac mimetics.

Baoping Ling,Lihu Dong, Rui Zhang, Zhiguo Wang,  YongjunLiu*, Chengbu Liu.

Journalof Molecular Graphics and Modelling,2010, 29, 354–362

27.  Theoreticalinvestigation on the reaction mechanism of N2O + CO catalyzed by Ir+ and Co+.

XueliCheng, Yanyun Zhao, Ke Tang, Jinhu Wang, Yongjun Liu*.

Journalof Molecular Structure: THEOCHEM, 2010, 94553–56

26. Study on theinteractions of smac mimetics with xiap-bir3 domain by docking and moleculardynamics simulations.

Baoping Ling, Rui Zhang, Zhiguo Wang, Yongjun Liu*, Chengbu Liu.

Journalof Theoretical and Computational Chemistry, 2010, 9, 797–812

25. Theoreticalstudies on the interaction of guanine riboswitch with guanine and its closestanalogues.

Baoping Ling, Rui Zhang, Zhiguo Wang, Lihua Dong,  Yongjun Liu*, Changqiao Zhang,ChengbuLiu.

Molecular Simulation, 2010, 36, 929–938

24.  First-Principle Studies on Adsorption of Cu+ and Hydrated Cu+ Cations on Clean Si(111) Surface.

CHENG Feng-ming, SHENG Yong-li, LI Meng-hua,  Liu Yongjun*,YU Zhang-yu, LIU Cheng-bu*.

CHEM. RES. CHINESE UNIVERSITIES 2010, 26(3), 472—478

23. Docking andmolecular dynamics studies on the interaction of four imidazoline derivativeswith potassium ion channel (Kir6.2).

Rui Zhang, Zhiguo Wang, BaopingLing, Yongjun Liu*,Chengbu Liu.

Molecular Simulation, 2010, 36, 166–174

2001-2009:

22. Theoreticalstudies on the interaction of modified pyrimidines and purines with purineriboswitch.

Baoping Ling, Zhiguo Wang, Rui Zhang, Xianghua Meng,  Yongjun Liu*, Changqiao Zhang, ChengbuLiu*.

Journalof Molecular Graphics and Modelling, 2009, 28, 37–45

21. Docking andmolecular dynamics studies toward the binding of new natural phenolic marineinhibitors and aldose reductase.

Zhiguo Wang, Baoping Ling, Rui Zhang, YouruiSuo, Yongjun Liu*, Zhangyu Yu, Chengbu Liu*.

Journalof Molecular Graphics and Modelling, 2009, 28, 162–169

20. 咪唑啉类药物与钾离子通道Kir6.2相互作用的分子对接研究. 张蕊, 凌宝萍, 孟祥华, 王志国, 张长桥, 刘永军*, 刘成卜.

高等学校化学学报. 2009, 30, 2268-2273

19. Docking andMolecular Dynamics Study on the Inhibitory Activity of Coumarins on AldoseReductase.

Zhiguo Wang, Baoping Ling, Rui Zhang,  Yongjun Liu*.

J. Phys. Chem. B 2008, 112, 10033–10040

18. Additionreactions of nitrones on the reconstructed C(100)-2 x1 surfaces.

Zhiguo Wang,Honglun Wang,  Yongjun Liu*,Yourui Suo.

Journalof Molecular Structure: THEOCHEM,2008,850, 72–78

17. AdditionReaction of Nitrones on the Reconstructed Si(100)-2x1 Surface.

Liu, Yongjun*; Wang, Z. G.

J. Phys. Chem. C 2007, 111，4673-4677

16. Theoreticalstudy on Adsorption of Na+(H2O)n(n=1-6) on clean Si(111) surface.

LiuY. J.*; Wang, Z.G.; Suo, Y. R.

J. Phys. Chem. C 2007, 111, 3427-3432

15. TheoreticalStudy on Adsorption of Hydrated Au+ Cations on Clean Si(111) Surface.

Liu Y. J.*; Liu, Y.; Wang, H. L.; Suo, Y. R.

SurfaceScience, 2007, 601, 1265-1270

14. TheoreticalStudy on the Mechanism for the Addition Reaction of SiH3 with Propylene  and Acetic Acid.

Liu Y. J.*;Wang, Z.G.; Suo, Y. R.

J. Phys. Chem. A 2006, 110, 12439-12442

13. TheoreticalStudy of Interaction between Atoms of Au, Ag, Cu and clean Si(111)surface.

Liu Y.J.*; Li, M. H.; Suo, Y. R.

Surface Science, 2006, 600, 5117-5122

12.  Interaction ofHg Atom with Bare Si(111) Surface.

Liu Yongjun*, LIU Ying.

Chinese J. Struct. Chem. 2006,25, 1475-1480

11. VersatilePortable Device for Solid-State Electrical Measurements of ‘‘Soft’’ Materials.

Hidehiko ASANUMA,  Yong-Jun Liu, Hua-Zhong YU*.

Japanese Journal of Applied Physics, 2005,44, 1991–1993

10. Structure andReactivity of Mixed Carboxyalkyl/AlkylMonolayers on Silicon: ATR-FTIRSpectroscopy and Contact Angle Titration.

Yong-Jun Liu, Neenah M. Navasero, and Hua-Zhong Yu*.

Langmuir 2004, 20, 4039 4050

9.  MolecularPassivation of Mercury Silicon (p-type) Diode Junctions: Alkylation, Oxidation,and Alkylsilation.

Yong-Jun Liu,Hua-Zhong Yu*.

J. Phys. Chem. B 2003, 107, 7803 7811

8. AlkylMonolayer Passivated Metal Semiconductor Diodes: 2: Comparison withNativeSilicon Oxide.

Yong-Jun Liu, Hua-Zhong Yu*.

ChemPhysChem 2003, 4, 335-342

7. Effect ofOrganic Contamination on the Electrical Degradation of Hydrogen-TerminatedSilicon upon Exposure to Air under Ambient Conditions.

Yong-Jun Liu and Hua-Zhong Yu*.

Journal of The Electrochemical Society, 2003,150 (12) G861-G865

6. Alkyl Monolayer-Passivated Metal-Semiconductor Diodes: Molecular Tunability andElectron Transport.

Yong-Jun Liu,Hua-Zhong Yu*.

ChemPhysChem 2002, 3, 799-802

5. Impact oforganic contamination on the electrical properties of hydrogen-terminatedsilicon under ambient conditions.

Yong-JunLiu, Damien M. Waugh, and Hua-Zhong Yu*.

Applied Physics Letters, 2002, 81, 4967-4969

4. Theoreticalinvestisgation on the second-order nonlinear optical properties of (dicyanomethylene)-pyranderiveatives.

Yongjun Liu*, Dongju Zhang, Haiquan Hu, Chengbu Liu.

Journal of Molecular Structure,2001, 570, 43-51

3. Theoreticalstudies on the electronic spectra and secondd-order nonlinear opticalpropertyes of N-methyl-2-(2-thiophene)-pyrrolo[3,4]C60.

Yongjun Liu*, Dongju Zhang, Haiquan Hu,Chengbu Liu.

Journal of Molecular Structure(THEOCHEM),2001, 545, 97-103

2. ElectronicSpectra and First order Hyperpolarizability of 4-(Dicyanomethylene)-2,6-bis-(2-Thiophene-Vinyl)-Pyran Derivatives.

Yongjun Liu*,  Zhao Xian, Liu Chengbu.

International Journal of Quantum Chemistry,2001, 82, 65–72

1. Theoreticalstudy on the second order nonlinear optical properties of substituted thiazolederiveatives.

Yongjun Liu*,  Xian Zhao, Haiquan Hu, Dongju Zhang,Chengbu Liu*.

ChineseJournal of Chemistry, 2001, 19, 332-339

另外，在1988-2001年期间，在Thermochimica Acta, Thermal Analysis等国内外杂志上发表学术论文30余篇。

【科研项目】

主持的科研项目:

1. 国家自然科学基金面上项目(2018.1-2021.12):基于脂肪酸生物合成脂肪烃的酶催化脱羧及脱甲酰基机理研究

2. 国家自然科学基金面上项目(2016.1-2017.12):几类SAM自由基酶催化机理的理论研究

3. 国家自然科学基金面上项目(2014.1-2017.12):alpha-糖苷酶与糖苷合成酶的催化机理研究

4. 国家自然科学基金面上项目(2012.1-2015.12):维生素B1依赖酶催化机理的理论研究

另外，主持完成其它省部级及横向项目8项。