Cui Q - Search Results

1

pKa analysis for the zinc-bound water in human carbonic anhydrase II: Benchmark for "multiscale" QM/MM simulations and mechanistic implications.

Riccardi D, Cui Q. Riccardi D, et al. Among authors: cui q. J Phys Chem A. 2007 Jul 5;111(26):5703-11. doi: 10.1021/jp070699w. Epub 2007 May 17. J Phys Chem A. 2007. PMID: 17506534

2

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

3

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.

4

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

5

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules.

Schaefer P, Riccardi D, Cui Q. Schaefer P, et al. Among authors: cui q. J Chem Phys. 2005 Jul 1;123(1):014905. doi: 10.1063/1.1940047. J Chem Phys. 2005. PMID: 16035867

6

Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer.

Range K, Riccardi D, Cui Q, Elstner M, York DM. Range K, et al. Among authors: cui q. Phys Chem Chem Phys. 2005 Aug 21;7(16):3070-9. doi: 10.1039/b504941e. Epub 2005 Jul 7. Phys Chem Chem Phys. 2005. PMID: 16186912

7

Toward theoretical analysis of long-range proton transfer kinetics in biomolecular pumps.

König PH, Ghosh N, Hoffmann M, Elstner M, Tajkhorshid E, Frauenheim T, Cui Q. König PH, et al. Among authors: cui q. J Phys Chem A. 2006 Jan 19;110(2):548-63. doi: 10.1021/jp052328q. J Phys Chem A. 2006. PMID: 16405327 Free PMC article.

8

Reconciling the "old" and "new" views of protein allostery: a molecular simulation study of chemotaxis Y protein (CheY).

Formaneck MS, Ma L, Cui Q. Formaneck MS, et al. Among authors: cui q. Proteins. 2006 Jun 1;63(4):846-67. doi: 10.1002/prot.20893. Proteins. 2006. PMID: 16475196

9

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, Elstner M, Cui Q. Riccardi D, et al. Among authors: cui q. J Phys Chem B. 2006 Apr 6;110(13):6458-69. doi: 10.1021/jp056361o. J Phys Chem B. 2006. PMID: 16570942

10

pKa calculations in solution and proteins with QM/MM free energy perturbation simulations: a quantitative test of QM/MM protocols.

Riccardi D, Schaefer P, Cui Q. Riccardi D, et al. Among authors: cui q. J Phys Chem B. 2005 Sep 22;109(37):17715-33. doi: 10.1021/jp0517192. J Phys Chem B. 2005. PMID: 16853267

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