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                                  薛 英     教授、博导

                                  研究方向:物理化学, 化学生物学

                                  联系方式:028-85418330 (O)          Email:yxue@scu.edu.cn

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                                  简历

                                   学习及工作经历

                                  1978-1982:四川大学化学系化学专业学习,获理学学士学位;

                                  1982-1985:四川大学化学系物理化学专业学习,获理学硕士学位;

                                  1994-1997:四川大学化学系物理化学专业学习,获理学博士学位;

                                  2000-2001:韩国Inha University化学系博士后;

                                  2002-2004:新加坡国立大学计算科学系访问学者。

                                  1985-2000:350vip浦京集团讲师、副教授;

                                  2000-至今:350vip浦京集团教授。

                                  主要研究方向

                                  主要研究方向

                                  化学和生物学体系结构和反应性及环境效应的理论模拟;

                                  气体小分子在煤和页岩表面吸附和反应规律的分子模拟研究;

                                  计算机辅助药物分子设计研究.

                                  科研项目

                                  1). “‘水上条件和混合溶剂中若干重要化学反应的机理和溶剂效应的理论研究”,国家自然科学基金面上项目,21573153, 2016.01-2019.12, 主持。

                                  2). “小型核酶自切除反应机理和催化活性调控机制的理论研究”,国家自然科学基金面上项目, 211731512012.01-2015.12,主持。

                                  3). “深部采动多尺度破断煤岩体瓦斯吸附、解吸规律”,国家重点基础研究发展项目(973),   2011CB201202, 2011.01-2015.12, 主持。

                                  4). “8-羟基鸟嘌呤DNA糖苷酶催化N-糖苷键断裂反应的理论研究,国家自然科学基金面上项目, 20773089, 2008.01-2010.12, 主持。

                                  5). “基于支持向量机的药物分子药代动力学和毒理学性质的预测研究”,教育部留学回国人员科研启动基金,20071108-18-15, 2008.01-2010.12, 主持。

                                  6). “溶液中核苷衍生物的结构和反应的理论模拟”,国家自然科学基金面上项目, 20473055, 2005.01-2007.12, 主持。

                                  7). “核酸碱基及其衍生物异构现象和振动光谱的理论研究”,国家自然科学基金面上项目, 29873030, 1999.01-2001.12, 主持。

                                  主要工作业绩

                                  教学:主讲过的课程有物理化学(化本),化学原理(化学试验班),物化与胶化(生本),物理化学实验(),量子化学(),量子化学基础()和理论与计算化学()。参加编写出版教材1,发表教学研究论文10篇。主持省级和校级教改项目各1项。主持四川省省级精品课程《物理化学》的建设工作。

                                  科研:主要从事计算化学领域的研究工作,先后主持国家重点基础研究发展项目(973)课题1,国家自然科学基金项目6项和教育部留学回国人员科研启动基金1项,参加国家自然科学基金重点项目3项和其它部省级基金课题多项。目前已在国内外重要学术刊物上发表SCI论文170余篇。

                                  获奖:

                                  (1). 1993年获四川省高等教育教学成果奖二等奖(3);

                                  (2). 2000年被四川省学位委员会授予在工作中做出突出贡献的四川省博士学位获得者称号;

                                  (3). 2001四川省高等教育教学成果奖二等奖(4);

                                  (4). 2005年入选四川省学术和技术带头人后备人选;

                                  (5). 2010年获四川大学教学名师奖;

                                  (6). 2010年获宝钢教育基金会优秀教师奖;

                                  (7).2011年获四川省教学名师奖;

                                  (8). 2015年获四川大学星火校友奖教金二等奖.

                                  代表性成果(获奖成果、专著、论文、专利)

                                   ()近几年的代表性论文:

                                  1. J.M. Zhao, F. He, F. Zhang, X. Yang, Z.Y. Tian, Y.   Xue*. The role of water in catalyst-free aldol reaction of   water-insoluble N-methyl-2,4- thiazolidinedione with N-methyl-isatin   from QM/MM Monte Carlo simulation, ChemPhysChem, 2017, 18(15),   2123-2131.

                                  2. M. Li, X. Yang, Y. Xue*. Comparison of DFT,   MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo   simulation approach calculating the free energy of activation of reactions   “on water” and in solution: a case study, Theor. Chem. Acc.,   2017, 136(6), 69 (PP. 9).

                                  3. X. Yang, Y.S. Yang, Y. Xue*. Computational   Mechanism Study of Catalyst-Dependent Competitive 1,2-C®C, -O®C, and –N®C   Migrations from β-Methylene-β-silyloxy-β -amido-α-diazoacetate: Insight into   the Origins of Chemoselectivity, ACS   Catal., 2016, 6(1), 162-175.

                                  4. X. Yang, YS. Yang, R.J. Rees, Q. Yang, Z.Y. Tian,Y.   Xue*. How Dirhodium Catalyst Controls the Enantioselectivity of   [3+2]-Cycloaddition between Nitrone and Vinyldiazoacetate: A Density   Functional Theory Study, J. Org. Chem., 2016, 81(17),   8082-8086.

                                  5. X.Q. Liu*, X. He, N.X. Qiu, X. Yang, Z.Y.   Tian, M.J. Li, Y. Xue*.Molecular simulation of CH4,   CO2, H2O and N2 molecules adsorption on   heterogeneous surface models of coal, Appl.Surf.Sci.,   2016, 389, 894–905.

                                  6. X. Dong, Z.Y. Tian*, X. Yang, Y. Xue*.   Theoretical Study on the Mechanism of Self-cleavage Reaction of the glmS   Ribozyme, Theor. Chem. Acc., 2015, 134(5), 68 (10 PP).

                                  7. B.K. Li, B. He, Z.Y. Tian*, Y.Z. Chen, Y.   Xue*.Modeling, Predicting and Virtual Screening of Selective   Inhibitors of MMP-3 and MMP-9 over MMP-1 using Random Forest Classification,Chemometr. Intell. Lab. Sys.,   2015, 147, 30-40.

                                  8. 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. J. Org. Chem.,2014,   79(11), 4863-4870.

                                  9. 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. Int.J.   HydrogenEnerg.,2014, 39(17), 9307-9320.

                                  10. X. Yang, L.L. Fan, Y. Xue*,   Mechanistic Insights into L-Proline-Catalyzed Transamidation of Carboxamide   with Benzylamine from the Density Functional Calculations. RSC Adv.,   2014,4(57), 30108 - 30117.

                                  11. 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.

                                  12. 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. Theor.Chem.Acc., 2014, 133,   1549.

                                  13. X. Yang, Y. Xue*, QM/MM investigation on   1,3-dipolar cycloadditions of phthalazinium dicyanomethanide with three   different dipolarophiles on water and in solutions. Phys.Chem.   Chem. Phys.,2013, 15(28), 11846-11855.

                                  14. 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.Appl.Surf.Sci., 2013, 285P, 190-197.

                                  15. 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. Chemometr. Intell. Lab. Sys.,   2013, 127(8), 35-42.

                                  16. J.J. Mo, Y. Xue*, N.X. Qiu, W. Chu, H.P. Xie,   Quantum Chemistry Study on Adsorption of CO2on Nitrogen-doped   Surface Molecular Segment Models of Coal. Surf. Sci., 2013,   616, 85-92.

                                  17. 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. J. Comput. Chem., 2012, 33(2), 220-230.

                                  18.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. J. Mol. Catal. A: Chem., 2012, 355,   102-112.

                                  19. 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. Theor.Chem.Acc.,   2012, 131, 1108.

                                  20. 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. Phys.Chem. Chem.   Phys., 2011, 13(14), 6471-6483.

                                  21. 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. J.   Phys. Chem. A,2011, 115(8), 1408-1417.

                                  22. C.H. Zhang, Y. Guo, Y. Xue*, QM/MM study on   catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3. Theor.   Chem.Acc., 2011, 129(6), 781-791.

                                  23. Z.Q. Chen,Y. Xue*,   Theoretical Investigations on the Thermal Decomposition Mechanism of   5-hydroxy-6- hydroperoxy-5,6-dihydrothymidine in Water. J. Phys. Chem.   B,2010, 114(39) 12641-12654.

                                  24. 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. J. Mol. Graph. Model.,   2010, 28(8), 799-806.

                                  25. Y.Q. He, Y. Xue*, Mechanism insight into the   cyanide-catalyzed benzoin condensation: A Density Functional Theory Study. J.   Phys. Chem. A,2010, 114(34), 9222-9230.

                                  26. 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. Chem. Commun., 2010,   46(47), 9049-9051.

                                  27. 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. Chem.-Eur. J., 2010, 16(7), 2250-2257.

                                  28. 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. J. Comput. Chem., 2010, 31,   1249-1258.

                                  29 W. Lv, Y. Xue*, Prediction of Acetylcholinesterase   Inhibitors and Characterization of Correlative Molecular Descriptors by   Machine Learning Methods. Eur. J. Med. Chem., 2010, 45,   1167–1172.

                                  30. X.G. Yang, Y. Cong, Y. Xue*, Identification of   vasodilators from molecular descriptors by machine learning methods. Chemometr.   Intell. Lab. Sys., 2010, 101, 95-101.

                                  ()教材和学术专著

                                  何玉萼,袁永明,薛英.《物理化学》,化学工业出版社,北京, 2006.

                                  X.G. Yang, D. Chen, Y. Xue*. Integration of ligand-based   andand Structure-Based Approaches for Virtual Screening of Factor Xa   Inhibitors.InQuantum Simulations of Materials and Biological Systems   (edited by J. Zeng et al.), Springer, 2012, Chapter 8, 141-154.

                                  薛英*,储伟.多尺度煤的瓦斯吸附特征及规律,深部煤与瓦斯共采理论与技术(谢和平,林柏泉,周宏伟编著),科学出版社,北京, 2017,2,   35-108.

                                   

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