Our recent work on enzyme catalysis include

，         4-chlorobenzoyl CoA dehalogenase.1-4

，         Carbonic anhydrase.5

，         Metallo-b-lactamase.6,7

，         Arginine deiminase.8

，         Phosphoenolpyruvate mutase.9

References:

1.         Xu, D., Guo, H., Gao, J. & Cui, Q. A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. Chem. Comm, 892 (2004).

2.         Xu, D., Wei, Y., Wu, J., Dunaway-Mariano, D., Guo, H., Cui, Q. & Gao, J. QM/MM studies of enzyme catalyzed dechlorination reaction of 4-chlorobenzoyl-CoA provide insight into reaction energetics. J. Am. Chem. Soc. 126, 13649 (2004).

3.         Xu, D. & Guo, H. Electrostatic influence of active-site waters on the nucleophilic aromatic substitution catalyzed by 4-chlorobenzoyl-CoA dehalogenase. FEBS Lett. 579, 4249 (2005).

4.         Wu, J., Xu, D., Lu, X., Wang, C., Guo, H. & Dunaway-Mariano, D. Contributions of long-range electrostatic interactions to 4-chlorobenzoyl-CoA dehalogenase catalysis: A combined theoretical and experimental study. Biochem. (2005).

5.         Riccardi, D., Schaefer, P., Yang, Y., Yu, H., Ghosh, N., Prat-Resina, X., Konig, P., Li, G., Xu, D., Guo, H., Elstener, M. & Cui, Q. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. J. Phys. Chem. B110, 6458 (2006).

6.         Xu, D., Zhou, Y., Xie, D. & Guo, H. Antibiotic binding to monozinc CphA b-lactamase from Aeromonas hydropila: quantum mechanical/molecular mechanical and density functional theory studies. J. Med. Chem. 48, 6679 (2005).

7.         Xu, D., Xie, D. & Guo, H. Catalysis mechanism of class B2 metallo-b-lactamase. J. Biol. Chem. 281, 8740 (2006).

8.         Lu, X., Li, L., Feng, X., Li, Z., Yang, H., Wang, C., Guo, H., Galkin, A., Herzberg, G., Mariano, P. S., Martin, B. M. & Dunaway-Mariano, D. Kinetic analysis of Pseudomonas aeruginosa arginine deiminase mutants and alternate substrates provides insight into structural determinants of function. Biochem. (2005).

9.         Xu, D., Guo, H., Liu, Y. & York, D. M. Theoretical studies of dissociative phosphoryl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: Solvent effects, thio effects, and implications for enzymatic reactions. J. Phys. Chem. B109, 13827 (2005).

 

　

Cover page of JPC depicting carbonic anhydrase.5

   

　

Transition state of CphA.6,7