薛英 - 四川大学 - 化学学院

研究领域

计算化学: 化学和生物学体系结构和反应性及环境效应的理论模拟; 气体小分子在煤表面吸附和解吸规律的分子模拟研究生物信息学: 计算机辅助药物分子设计研究

近期论文

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X. Yang, Y. Xue*, Medium Effects on the 1,3-Dipolar Cycloadditions of Pyridazinium Dicyanomethanide with Ethyl Vinyl Ketone in Pure and Mixed Solvents from QM/MM Simulations. Journal of Organic Chemistry, 2014, 79(11), 4863-4870. N.X. Qiu, Z.Y. Tian, Y. Guo, C.H. Zhang, Y.P. Luo, Y. Xue*, A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage. International Journal of Hydrogen Energy, 2014, 39(17), 9307-9320. X. Yang, L.L. Fan, Y. Xue*, Mechanistic Insights into L-Proline-Catalyzed Transamidation of Carboxamide with Benzylamine from the Density Functional Calculations. RSC Advance, 2014, 4(57), 30108 - 30117. N.X. Qiu, C.H. Zhang, Y. Xue *, Tunable boron or carbon doped BC2N sheets with Li atoms for hydrogen storage, ChemPhysChem, 2014, 15(14), 3015-3025. X. Yang, P. Xu, Y. Xue*, Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: A computational study. Theoretical Chemistry Accounts, 2014, 133, 1549. X. Yang, Y. Xue*, QM/MM investigation on 1,3-dipolar cycloadditions of phthalazinium dicyanomethanide with three different dipolarophiles on water and in solutions. Physical Chemistry Chemical Physics, 2013, 15(28), 11846-11855. X.Q. Liu, Y. Xue*, Z.Y. Tian, J.J. Mo, N.X. Qiu, W. Chu, H.P. Xie, Adsorption of CH4 on nitrogen- and boron-containing carbon models of coal predicted by density-functional theory. Applied Surface Science, 2013, 285P, 190-197. Y. Cong, X.G. Yang, W. Lv, Y.Z. Chen, Y. Xue*, Quantitative Structure-Activity Relationship study of influenza virus neuraminidase A/PR/8/34 (H1N1) inhibitors by Genetic Algorithm Feature Selection and Support Vector Regression. Chemometrics and Intelligent Laboratory Systems, 2013, 127(8), 35-42. J.J. Mo, Y. Xue*, N.X. Qiu, W. Chu, H.P. Xie, Quantum Chemistry Study on Adsorption of CO2 on Nitrogen-doped Surface Molecular Segment Models of Coal. Surface Science, 2013, 616, 85-92. X.G. Yang, D. Chen, Y. Xue*, Integration of ligand-based and and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors. Quantum Simulations of Materials and Biological Systems (Eds. J. Zeng et al.), Springer, 2012, Chapter8, P. 141-154. J.Y. Gao, C.H. Zhang, M.M. Luo, C.K. Kim, W. Chu, Y. Xue*, Mechanism for the Reaction of 2-Naphthol with N-Methyl-N-phenyl-hydrazine Suggested by the Density Functional Theory Investigations. Journal of Computational Chemistry, 2012, 33(2), 220-230. X.Q. Liu, L. Jin, C.K. Kim, Y. Xue*, The Role of Bifunctional Catalyst 2-Pyridone in the Aminolysis of p-Nitrophenyl Acetate with n-Butylamine: A Computational Study. Journal of Molecular Catalysis A: Chemical, 2012, 355, 102-112. J.Y. Gao, X. Yang, C.K. Kim, Y. Xue*, Theoretical Studies on the Chemical Decomposition of 5-Aza-2’-deoxycytidine: DFT Study and Monte Carlo Simulation. Theoretical Chemistry Accounts, 2012, 131, 1108. Z.Q. Chen, C.H. Zhang, C.K. Kim, Y. Xue*, Quantum mechanics study and Monte Carlo simulation on the hydrolytic deamination of 5-methylcytosine glycol. Physical Chemistry Chemical Physics, 2011, 13(14), 6471-6483. Y.Q. He, Y. Xue*, Theoretical Investigations on the Mechanism of Benzoin Condensation Catalyzed by Pyrido[1,2-a]-2-ethyl[1,2,4]triazol-3-ylidene Mechanism insight into the cyanide-catalyzed benzoin condensation: A Density Functional Theory Study. Journal of Physical Chemistry A, 2011, 115(8), 1408-1417. C.H. Zhang, Y. Guo, Y. Xue*, QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3. Theoretical Chemistry Accounts, 2011, 129(6), 781-791. Z.Q. Chen, Y. Xue*, Theoretical Investigations on the Thermal Decomposition Mechanism of 5-hydroxy-6- hydroperoxy-5,6-dihydrothymidine in Water. Journal of Physical Chemistry B, 2010, 114(39) 12641-12654. C.H. Zhang, J.Y. Gao, Z.Q. Chen, Y. Xue*, Molecular dynamics and density functional theory studies of substrate binding and catalysis of human brain aspartoacylase. Journal of Molecular Graphics and Modelling, 2010, 28(8), 799-806. Y.Q. He, Y. Xue*, Mechanism insight into the cyanide-catalyzed benzoin condensation: A Density Functional Theory Study. Journal of Physical Chemistry A, 2010, 114(34), 9222-9230. D.B. Zhao, C. Gao, X.Y. Su, Y.Q. He, J.S. You*, Y. Xue*, Copper-catalyzed decarboxylative cross-coupling of alkynyl carboxylic acids with aryl halidesw. Chemical Communications, 2010, 46(47), 9049-9051. L.W. Yan, Y. Xue, G. Gao, J.B. Lan, F. Yang, X.Y. Su, J.S. You*, Self-Assembly of Discrete Homochiral, Helical, Hydrogen-Bonded Nanocages: From Vesicles to Microspheres and Tubules Capable of Gelating Solvents. Chemistry-A European Journal, 2010, 16(7), 2250-2257. X.G. Yang, W. Lv, Y.Z. Chen, Y. Xue*, In Silico Prediction and Screening of c-Secretase Inhibitors by Molecular Descriptors and Machine Learning Methods. Journal of Computational Chemistry, 2010, 31, 1249-1258. W. Lv, Y. Xue*, Prediction of Acetylcholinesterase Inhibitors and Characterization of Correlative Molecular Descriptors by Machine Learning Methods. European Journal of Medicinal Chemistry, 2010, 45, 1167–1172. X.G. Yang, Y. Cong, Y. Xue*, Identification of vasodilators from molecular descriptors by machine learning methods. Chemometrics and Intelligent Laboratory Systems, 2010, 101, 95-101. Z.Q. Chen, C.H. Zhang, Y. Xue*, Theoretical Studies on the Thermodynamics and Kinetics of the N-Glycosidic Bond Cleavage in Deoxythymidine Glycol. Journal of Physical Chemestry B, 2009, 113(30), 10409–10420. X.G. Yang, D. Chen, M. Wang, Y. Xue*, Y.Z. Chen, Prediction of Antibacterial Compounds by Machine Learning Approaches. Journal of Computational Chemistry, 2009, 30(8), 1202-1222. J.Y. Gao, Y. Zeng, C.H. Zhang, Y. Xue*, Theoretical Studies on the Water-Assisted Hydrolysis of N, N-dimethyl-N’-(2’, 3’-dideoxy-3’-thiacytidine) Formamidine with Three Water Molecules. Journal of Physical Chemestry A, 2009, 113(1), 325-331. Q.G. Li, Y. Xue*, Effects of Substituent and Leaving Group on the Gas-Phase SN2 Reactions of Phenoxides with Halomethanes: A DFT Investigation. Journal of Physical Chemestry A, 2009, 113(38), 10359-10366. Y. Cong, X.G. Yang, W. Lv, Y. Xue*, Prediction of Novel and Selective TNF-alpha Converting Enzyme (TACE) Inhibitors and Characterization of Correlative Molecular Descriptors by Machine Learning Approaches. Journal of Molecular Graphics and Modelling, 2009, 28(3), 236-244. Y. Wu, L. Jin, Y. Xue*, D.Q. Xie, C.K. Kim, Y. Guo, G.S. Yan, Theoretical Study on the Hydrolysis Mechanism of N,N-dimethyl-N’-(2-oxo-1, 2-dihydro- pyrimidinyl) formamidine: Water-Assisted Mechanism and Cluster-Continuum Model. Journal of Computational Chemistry, 2008, 29(8), 1222-1232. L. Jin, Y. Xue*, H. Zhang, C.K. Kim, D.Q. Xie, G.S. Yan, Computational Study on the Aminolysis of β-Hydroxy-α,β-Unsaturated Ester via the Favorable Path Including the Formation of α-Oxo Ketene Intermediate. Journal of Physical Chemestry A, 2008, 112 (19), 4501-4510. Y. Zeng, Y. Xue*, Guo-Sen Yan, Theoretical Study of the Acid-Promoted Hydrolysis of Oxazolin-5-one: A Microhydration Model. Journal of Physical Chemestry B, 2008, 112 (34), 10659-10667. X.F. Xia, C.H. Zhang, Y. Xue*, C.K. Kim, G.S. Yan, DFT Study and Monte Carlo Simulation on the Aminolysis of XC(O)OCH3 (X=NH2, H, and CF3) with Monomeric and Dimeric Ammonias. Journal of Chemical Theory and Computation, 2008, 4(10), 1643-1653.