Pu 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: pu 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. 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. 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

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: pu j. J Am Chem Soc. 2006 Jun 21;128(24):8015-23. doi: 10.1021/ja061585l. J Am Chem Soc. 2006. PMID: 16771517

5

Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom.

Pu J, Truhlar DG. Pu J, et al. J Phys Chem A. 2005 Feb 10;109(5):773-8. doi: 10.1021/jp045574v. J Phys Chem A. 2005. PMID: 16838946

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. 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. 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. Among authors: pu j. 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

Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment.

Ellingson BA, Pu J, Lin H, Zhao Y, Truhlar DG. Ellingson BA, et al. Among authors: pu j. J Phys Chem A. 2007 Nov 15;111(45):11706-17. doi: 10.1021/jp072843j. Epub 2007 Oct 20. J Phys Chem A. 2007. PMID: 17949061

10

Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

Xie W, Pu J, Mackerell AD, Gao J. Xie W, et al. Among authors: pu j. J Chem Theory Comput. 2007;3(6):1878-1889. doi: 10.1021/ct700146x. J Chem Theory Comput. 2007. PMID: 18958290 Free PMC article.

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