Gao J - Search Results

1

A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function.

Xie W, Pu J, Gao J. Xie W, et al. Among authors: gao j. J Phys Chem A. 2009 Mar 12;113(10):2109-16. doi: 10.1021/jp808952m. J Phys Chem A. 2009. PMID: 19123850 Free PMC article.

2

Generalized hybrid-orbital method for combining density functional theory with molecular mechanicals.

Pu J, Gao J, Truhlar DG. Pu J, et al. Among authors: gao j. Chemphyschem. 2005 Sep 5;6(9):1853-65. doi: 10.1002/cphc.200400602. Chemphyschem. 2005. PMID: 16086343 Free PMC article.

3

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.

Pu J, Ma S, Garcia-Viloca M, Gao J, Truhlar DG, Kohen A. Pu J, et al. Among authors: gao j. J Am Chem Soc. 2005 Oct 26;127(42):14879-86. doi: 10.1021/ja054170t. J Am Chem Soc. 2005. PMID: 16231943 Free PMC article.

4

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations.

Mo Y, Gao J. Mo Y, et al. Among authors: gao j. J Phys Chem B. 2006 Feb 23;110(7):2976-80. doi: 10.1021/jp057017u. J Phys Chem B. 2006. PMID: 16494296

5

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

6

Small temperature dependence of the kinetic isotope effect for the hydride transfer reaction catalyzed by Escherichia coli dihydrofolate reductase.

Pu J, Ma S, Gao J, Truhlar DG. Pu J, et al. Among authors: gao j. J Phys Chem B. 2005 May 12;109(18):8551-6. doi: 10.1021/jp051184c. J Phys Chem B. 2005. PMID: 16852008 Free PMC article.

7

Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.

Pu J, Gao J, Truhlar DG. Pu J, et al. Among authors: gao j. Chem Rev. 2006 Aug;106(8):3140-69. doi: 10.1021/cr050308e. Chem Rev. 2006. PMID: 16895322 Free PMC article. Review. No abstract available.

8

Mechanisms and free energies of enzymatic reactions.

Gao J, Ma S, Major DT, Nam K, Pu J, Truhlar DG. Gao J, et al. Chem Rev. 2006 Aug;106(8):3188-209. doi: 10.1021/cr050293k. Chem Rev. 2006. PMID: 16895324 Free PMC article. Review. No abstract available.

9

Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies.

Brauer CS, Craddock MB, Kilian J, Grumstrup EM, Orilall MC, Mo Y, Gao J, Leopold KR. Brauer CS, et al. Among authors: gao j. J Phys Chem A. 2006 Aug 24;110(33):10025-34. doi: 10.1021/jp062101a. J Phys Chem A. 2006. PMID: 16913676

10

Combined quantum mechanical and molecular mechanical simulations of one- and two-electron reduction potentials of flavin cofactor in water, medium-chain acyl-CoA dehydrogenase, and cholesterol oxidase.

Bhattacharyya S, Stankovich MT, Truhlar DG, Gao J. Bhattacharyya S, et al. Among authors: gao j. J Phys Chem A. 2007 Jul 5;111(26):5729-42. doi: 10.1021/jp071526+. Epub 2007 Jun 14. J Phys Chem A. 2007. PMID: 17567113 Free PMC article.

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