Gao J - Search Results

1

Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter- and intramonomeric correlated motions.

Pang J, Pu J, Gao J, Truhlar DG, Allemann RK. Pang J, et al. Among authors: gao j. J Am Chem Soc. 2006 Jun 21;128(24):8015-23. doi: 10.1021/ja061585l. J Am Chem Soc. 2006. PMID: 16771517

2

New insight on the origin of the unusual acidity of Meldrum's acid from ab initio and combined QM/MM simulation study.

Byun K, Mo Y, Gao J. Byun K, et al. Among authors: gao j. J Am Chem Soc. 2001 May 2;123(17):3974-9. doi: 10.1021/ja001369r. J Am Chem Soc. 2001. PMID: 11457147

3

Quantum mechanical methods for enzyme kinetics.

Gao J, Truhlar DG. Gao J, et al. Annu Rev Phys Chem. 2002;53:467-505. doi: 10.1146/annurev.physchem.53.091301.150114. Epub 2001 Oct 4. Annu Rev Phys Chem. 2002. PMID: 11972016 Review.

4

The incorporation of quantum effects in enzyme kinetics modeling.

Truhlar DG, Gao J, Alhambra C, Garcia-Viloca M, Corchado J, Sánchez ML, Villà J. Truhlar DG, et al. Among authors: gao j. Acc Chem Res. 2002 Jun;35(6):341-9. doi: 10.1021/ar0100226. Acc Chem Res. 2002. PMID: 12069618 Review.

5

Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: synchronous motion of Mg(2+) and H(-) in xylose isomerase.

Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Garcia-Viloca M, et al. Among authors: gao j. J Am Chem Soc. 2002 Jun 26;124(25):7268-9. doi: 10.1021/ja026383d. J Am Chem Soc. 2002. PMID: 12071725

6

Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effects.

Garcia-Viloca M, Alhambra C, Truhlar DG, Gao J. Garcia-Viloca M, et al. Among authors: gao j. J Comput Chem. 2003 Jan 30;24(2):177-90. doi: 10.1002/jcc.10154. J Comput Chem. 2003. PMID: 12497598

7

Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase.

Devi-Kesavan LS, Gao J. Devi-Kesavan LS, et al. Among authors: gao j. J Am Chem Soc. 2003 Feb 12;125(6):1532-40. doi: 10.1021/ja026955u. J Am Chem Soc. 2003. PMID: 12568613

8

Importance of substrate and cofactor polarization in the active site of dihydrofolate reductase.

Garcia-Viloca M, Truhlar DG, Gao J. Garcia-Viloca M, et al. Among authors: gao j. J Mol Biol. 2003 Mar 21;327(2):549-60. doi: 10.1016/s0022-2836(03)00123-2. J Mol Biol. 2003. PMID: 12628257

9

Balancing kinetic and thermodynamic control: the mechanism of carbocation cyclization by squalene cyclase.

Rajamani R, Gao J. Rajamani R, et al. Among authors: gao j. J Am Chem Soc. 2003 Oct 22;125(42):12768-81. doi: 10.1021/ja0371799. J Am Chem Soc. 2003. PMID: 14558824

10

Reaction-path energetics and kinetics of the hydride transfer reaction catalyzed by dihydrofolate reductase.

Garcia-Viloca M, Truhlar DG, Gao J. Garcia-Viloca M, et al. Among authors: gao j. Biochemistry. 2003 Nov 25;42(46):13558-75. doi: 10.1021/bi034824f. Biochemistry. 2003. PMID: 14622003

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