Cui Q - Search Results

1

"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis.

Riccardi D, König P, Prat-Resina X, Yu H, Elstner M, Frauenheim T, Cui Q. Riccardi D, et al. Among authors: cui q. J Am Chem Soc. 2006 Dec 20;128(50):16302-11. doi: 10.1021/ja065451j. J Am Chem Soc. 2006. PMID: 17165785 Free PMC article.

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

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

4

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

5

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

6

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

7

Hydrogen elimination from a hydroxycyclopentadienyl ruthenium(II) hydride: study of hydrogen activation in a ligand-metal bifunctional hydrogenation catalyst.

Casey CP, Johnson JB, Singer SW, Cui Q. Casey CP, et al. Among authors: cui q. J Am Chem Soc. 2005 Mar 9;127(9):3100-9. doi: 10.1021/ja043460r. J Am Chem Soc. 2005. PMID: 15740149

8

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

9

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

10

Reduction of imines by hydroxycyclopentadienyl ruthenium hydride: intramolecular trapping evidence for hydride and proton transfer outside the coordination sphere of the metal.

Casey CP, Bikzhanova GA, Cui Q, Guzei IA. Casey CP, et al. Among authors: cui q. J Am Chem Soc. 2005 Oct 12;127(40):14062-71. doi: 10.1021/ja053956o. J Am Chem Soc. 2005. PMID: 16201828

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