人物經(jīng)歷
2008.5- 現(xiàn)在 四川大學(xué)化學(xué)學(xué)院教授,博士生導(dǎo)師
2003.8-2008.4 新墨西哥大學(xué)化學(xué)與化學(xué)生物系 博士后
1998.9-2003.6 四川大學(xué)化學(xué)學(xué)院 獲理學(xué)博士學(xué)位
1994.9-1998.6 四川大學(xué)化學(xué)系 獲理學(xué)學(xué)士學(xué)位
研究方向
生物蛋白酶的催化反應(yīng)動力學(xué)模擬
生物質(zhì)能源轉(zhuǎn)化中的理論問題
科研成果
| 代表性成果 （獲獎成果、專著、論文、專利） |
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, 9259u20139267 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, 9780u20139788 8. 徐定國*，鄢國森，L1 ?-Lactamase催化反應(yīng)機(jī)理研究，高等學(xué)�；瘜W(xué)學(xué)報，(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, 4721u20134732 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) 462,173u2013177 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) 455,145u2013150 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 |
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