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徐定国
职称与职务
教 授
专      业
物理化学
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1977年11月出生。1998年毕业于四川大学,获学士学位。2003年在四川大学获博士学位。2003-2008年在美国新墨西哥大学化学系郭华教授组开展博士后研究,主要研究有机金属不对称催化机理和酶催化反应动力学的模拟。2008年5月到四川大学化学学院任教授。目前的研究兴趣包括纤维素微晶结构以及被纤维素酶识别的机理分子模拟研究,含金属的生物蛋白酶的催化反应机理的理论研究,已发表学术论文40余篇,其中J. Am. Chem. Soc. 5篇,J. Biol. Chem. 1篇等。目前承担国家自然科学基金两项,入选2010年教育部“新世纪优秀人才支持计划”。

2008.5- 现在 四川大学化学学院教授,博士生导师
2003.8-2008.4 新墨西哥大学化学与化学生物系 博士后
1998.9-2003.6 四川大学化学学院 获理学博士学位
1994.9-1998.6 四川大学化学系 获理学学士学位

主要研究方向

生物蛋白酶的催化反应动力学模拟

生物质能源转化中的理论问题

主要工作业绩
代表性成果 (获奖成果、专著、论文、专利)

1. Xuemei Wang, Shanshan Wu, Dingguo Xu*, Daiqian Xie and Hua Guo, Inhibitor and Substrate Binding by Angiotensin-Converting Enzyme: Quantum Mechanical/Molecular Mechanical Molecular Dynamics Studies, J. Chem. Inf. Model., 2011, accepted for publication
2. Christopher R. Smith, Gregory K. Smith, Zhenxiao Yang, Dingguo Xu and Hua Guo, Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis, Theor. Chem. Acc., 2011, 128, 83-90
3. Shanshan Wu, Dingguo Xu* and Hua Guo, QM/MM Studies of Monozinc ?-Lactamase CphA Suggest That the Crystal Structure of an Enzyme-Intermediate Complex Represents a Minor Pathway, J. Am. Chem. Soc., 2010, 132, 17986-17988
4. Shanshan Wu, Chunchun Zhang, Dingguo Xu* and Hua Guo, Ester Hydrolysis Catalyzed by Carboxypeptidase A: Promoted Water vs Anhydride Pathways, J. Phys. Chem. B, 2010, 114, 9259–9267
5. Jingli Liu, Xuemei Wang and Dingguo Xu*, QM/MM study on the catalytic mechanism of cellulose hydrolysis catalyzed by cellulase Cel5A from Acidothermus cellulolyticus, J. Phys. Chem. B, 2010,114,1462-1470.
6. Gregory K. Smith, Zhihong Ke, Alvan C. Hengge, Dingguo Xu, Daiqian Xie,and Hua Guo, Active-site dynamics of SpvC virulence factor from Salmonella Typhimurium and density functional theory study of phosphothreonine lyase catalysis J. Phys. Chem. B, 2009, 113, 15327-15333
7. Dingguo Xu*, Hua Guo, Quantum mechanical/molecular mechanical and density functional theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism, J. Am. Chem. Soc. (2009)131, 9780–9788
8. 徐定国*,鄢国森,L1 ?-Lactamase催化反应机理研究,高等学校化学学报,(2008)30,2453-2456
9. Ling Li, Zhimin Li, Canhui Wang, Dingguo Xu, P. S. Mariano, Hua Guo, and D. Dunaway-Mariano, The electrostatic driving force for covalent catalysis in L-arginine deiminase: A combined experimental and theoretical study, Biochem., (2008) 47, 4721–4732
10. Linsen Pei, Jie Zhang, Wei Kong, Dingguo Xu, Hua Guo, Polarization spectroscopy of aluminum phthalocyanine hydroxide embedded in superfluid helium droplets, Chem. Phys. Lett., (2008) 462,173–177
11. Sulan Zhou, Daiqian Xie, Dingguo Xu, Hua Guo, Robert W. Field, Theoretical Emission Spectra of HNC(A1A”) on a New Ab Initio Potential Energy Surface. Chem. Phys. Lett., (2008) 455,145–150
12. Dingguo Xu, Hua Guo, Ab initio QM/MM Studies of the Phosphoryl Transfer Reaction Catalyzed PEP Mutase Suggest a Dissociative Metaphosphate Transition State. J. Phys. Chem. B, (2008) 112, 4102-4108.
13. Dingguo Xu, Hua Guo and Qiang Cui, Deactivation of Penicillin by Dizinc ?-Lactamase: Mechanistic Insights from QM/MM and DFT Studies. J. Am. Chem. Soc., (2007), 129, 10814-10822
14. Dingguo Xu, Hua Guo and Qiang Cui, Antibiotic Binding to Dizinc ?-Lactamase L1 from Stenotrophomonas maltophilia: SCC-DFTB/CHARMM and DFT studies, J. Phys. Chem. A (2007) 111, 5630-5636.
15. Canhui Wang, Dingguo Xu, Lidong Zhang, Daiqian Xie and Hua Guo, Molecular Dynamics Functional Studies of Substrate Binding and Catalysis of Arginine Deiminase. J. Phys. Chem. B (2007) 111, 3267-3273.
16. Lidong Zhang, Daiqian Xie, Dingguo Xu and Hua Guo, Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate. Chem. Comm. (2007) 1638-1640.
17. Demian Riccardi, Patricia Schaefer, Yang Yang, Haibo Yu, Nilanjan Ghosh, Xavier Prat-Resina, Peter K?nig, Guohui Li, Dingguo Xu, Hua Guo, Marcus Elstner, and Qiang Cui, (feature article) Development of Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for Complex Biological Processes, J. Phys. Chem. B (2006) 110, 6458-6469.
18. Dingguo Xu, Daiqian Xie, and Hua Guo, Catalytic Mechanism of Biapenem Hydrolysis by a Class B2 ?-Lactamase (CphA from Aeromonas hydrophila) Studied by Quantum Mechanical/Molecular Mechanical and Density Functional Methods, J. Biol. Chem. (2006) 281, 8740-8747.
19. Lidong Zhang, Daiqian Xie, Dingguo Xu and Hua Guo, Reactivity of Metaphosphate and Thiometaphosphate in water: a DFT stud