Cui Q - Search Results

1

CHARMM: the biomolecular simulation program.

Brooks BR, Brooks CL 3rd, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M. Brooks BR, et al. Among authors: cui q. J Comput Chem. 2009 Jul 30;30(10):1545-614. doi: 10.1002/jcc.21287. J Comput Chem. 2009. PMID: 19444816 Free PMC article. Review.

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

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

5

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.

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

A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase.

Xu D, Guo H, Gao J, Cui Q. Xu D, et al. Among authors: cui q. Chem Commun (Camb). 2004 Apr 7;(7):892-3. doi: 10.1039/b401159g. Epub 2004 Mar 5. Chem Commun (Camb). 2004. PMID: 15045116

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