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, 21173151，2012.01-2015.12，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(本), 量子化学(硕)，量子化学基础(硕)和理论与计算化学(博)。参加编写出版教材1部, 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项, 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 (排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年 获 四川省高等教育教学成果奖二等奖 (排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)

 (一) 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 CO₂ on 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.

(二) 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 等. 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年, 第2章,   35-108.