Cui Q - Search Results

1

Quantum mechanics/molecular mechanics studies of triosephosphate isomerase-catalyzed reactions: effect of geometry and tunneling on proton-transfer rate constants.

Cui Q, Karplus M. Cui Q, et al. J Am Chem Soc. 2002 Mar 27;124(12):3093-124. doi: 10.1021/ja0118439. J Am Chem Soc. 2002. PMID: 11902900

2

Triosephosphate isomerase: a theoretical comparison of alternative pathways.

Cui Q, Karplus M. Cui Q, et al. J Am Chem Soc. 2001 Mar 14;123(10):2284-90. doi: 10.1021/ja002886c. J Am Chem Soc. 2001. PMID: 11456876

3

Substrate conformational transitions in the active site of chorismate mutase: their role in the catalytic mechanism.

Guo H, Cui Q, Lipscomb WN, Karplus M. Guo H, et al. Among authors: cui q. Proc Natl Acad Sci U S A. 2001 Jul 31;98(16):9032-7. doi: 10.1073/pnas.141230998. Proc Natl Acad Sci U S A. 2001. PMID: 11481470 Free PMC article.

4

A dynamic analysis of the rotation mechanism for conformational change in F(1)-ATPase.

Ma J, Flynn TC, Cui Q, Leslie AG, Walker JE, Karplus M. Ma J, et al. Among authors: cui q. Structure. 2002 Jul;10(7):921-31. doi: 10.1016/s0969-2126(02)00789-x. Structure. 2002. PMID: 12121647 Free article.

5

Functional specificities of methylglyoxal synthase and triosephosphate isomerase: a combined QM/MM analysis.

Zhang X, Harrison DH, Cui Q. Zhang X, et al. Among authors: cui q. J Am Chem Soc. 2002 Dec 18;124(50):14871-8. doi: 10.1021/ja027063x. J Am Chem Soc. 2002. PMID: 12475328

6

The missing link between thermodynamics and structure in F1-ATPase.

Yang W, Gao YQ, Cui Q, Ma J, Karplus M. Yang W, et al. Among authors: cui q. Proc Natl Acad Sci U S A. 2003 Feb 4;100(3):874-9. doi: 10.1073/pnas.0337432100. Epub 2003 Jan 27. Proc Natl Acad Sci U S A. 2003. PMID: 12552084 Free PMC article.

7

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis.

Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Elstner M, et al. Among authors: cui q. J Comput Chem. 2003 Apr 15;24(5):565-81. doi: 10.1002/jcc.10201. J Comput Chem. 2003. PMID: 12632471

8

Understanding the role of active-site residues in chorismate mutase catalysis from molecular-dynamics simulations.

Guo H, Cui Q, Lipscomb WN, Karplus M. Guo H, et al. Among authors: cui q. Angew Chem Int Ed Engl. 2003 Apr 4;42(13):1508-11. doi: 10.1002/anie.200219878. Angew Chem Int Ed Engl. 2003. PMID: 12698486 Review. No abstract available.

9

Catalysis and specificity in enzymes: a study of triosephosphate isomerase and comparison with methyl glyoxal synthase.

Cui Q, Karplus M. Cui Q, et al. Adv Protein Chem. 2003;66:315-72. doi: 10.1016/s0065-3233(03)66008-0. Adv Protein Chem. 2003. PMID: 14631822 Review. No abstract available.

10

What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations.

Li G, Cui Q. Li G, et al. Among authors: cui q. J Am Chem Soc. 2003 Dec 10;125(49):15028-38. doi: 10.1021/ja0367851. J Am Chem Soc. 2003. PMID: 14653737

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