Cui Q - Search Results

1

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

2

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

3

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

4

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.

5

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

6

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

7

"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.

8

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

9

Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules.

Cai ZL, Lopez P, Reimers JR, Cui Q, Elstner M. Cai ZL, et al. Among authors: cui q. J Phys Chem A. 2007 Jul 5;111(26):5743-50. doi: 10.1021/jp071701m. Epub 2007 Jun 8. J Phys Chem A. 2007. PMID: 17555305

10

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction.

Yang Y, Yu H, York D, Cui Q, Elstner M. Yang Y, et al. Among authors: cui q. J Phys Chem A. 2007 Oct 25;111(42):10861-73. doi: 10.1021/jp074167r. Epub 2007 Oct 3. J Phys Chem A. 2007. PMID: 17914769

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