【主要论著】在J. Am. Chem. Soc., ACS Catalysis, J. Phys. Chem. , ChemPhysChem, Biochemistry 等国际著名杂志上发表学术论文100余篇: 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. YiZhao, 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. NaCheng, 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, XinChe, 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*. Chem. Sci. 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*, ChengbuLiu. 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, LiuChengbu. 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。 |
