Jingzhi Pu
Jingzhi Pu
Associate Professor of Chemistry and Chemical Biology, IUPUI
E-mail confirmado em iupui.edu - Página inicial
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CHARMM: the biomolecular simulation program
BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ...
Journal of computational chemistry 30 (10), 1545-1614, 2009
58412009
Mechanisms and free energies of enzymatic reactions
J Gao, S Ma, DT Major, K Nam, J Pu, DG Truhlar
Chemical reviews 106 (8), 3188-3209, 2006
3712006
Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
J Pu, J Gao, DG Truhlar
Chemical Reviews 106 (8), 3140-3169, 2006
3262006
Tests of second-generation and third-generation density functionals for thermochemical kinetics
Y Zhao, J Pu, BJ Lynch, DG Truhlar
Physical Chemistry Chemical Physics 6 (4), 673-676, 2004
2402004
Generalized hybrid orbital (GHO) method for combining ab initio Hartree− Fock wave functions with molecular mechanics
J Pu, J Gao, DG Truhlar
The Journal of Physical Chemistry A 108 (4), 632-650, 2004
1612004
Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes
W Xie, J Pu, AD MacKerell Jr, J Gao
Journal of chemical theory and computation 3 (6), 1878-1889, 2007
1272007
Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia coli Dihydrofolate Reductase
J Pu, S Ma, J Gao, DG Truhlar
The Journal of Physical Chemistry B 109 (18), 8551-8556, 2005
1162005
Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method
J Pu, J Gao, DG Truhlar
The Journal of Physical Chemistry A 108 (25), 5454-5463, 2004
1062004
How subunit coupling produces the γ-subunit rotary motion in F1-ATPase
J Pu, M Karplus
Proceedings of the National Academy of Sciences 105 (4), 1192-1197, 2008
1022008
Polyrate
J Zheng, S Zhang, BJ Lynch, JC Corchado, YY Chuang, PL Fast, WP Hu, ...
University of Minnesota: Minneapolis, MN, 2010
932010
Parametrized direct dynamics study of rate constants of H with from 250 to 2400 K
J Pu, DG Truhlar
The Journal of chemical physics 116 (4), 1468-1478, 2002
862002
Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+ CH 4→ H 2+ CH 3 in an …
J Pu, DG Truhlar
The Journal of chemical physics 117 (4), 1479-1481, 2002
832002
Hydride transfer reaction catalyzed by hyperthermophilic dihydrofolate reductase is dominated by quantum mechanical tunneling and is promoted by both inter-and intramonomeric …
J Pang, J Pu, J Gao, DG Truhlar, RK Allemann
Journal of the American Chemical Society 128 (24), 8015-8023, 2006
812006
Generalized Hybrid‐Orbital Method for Combining Density Functional Theory with Molecular Mechanicals
J Pu, J Gao, DG Truhlar
ChemPhysChem 6 (9), 1853-1865, 2005
742005
Benchmark results for hydrogen atom transfer between carbon centers and validation of electronic structure methods for bond energies and barrier heights
A Dybala-Defratyka, P Paneth, J Pu, DG Truhlar
The Journal of Physical Chemistry A 108 (13), 2475-2486, 2004
702004
Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase
J Pu, S Ma, M Garcia-Viloca, J Gao, DG Truhlar, A Kohen
Journal of the American Chemical Society 127 (42), 14879-14886, 2005
662005
Benchmark calculations of reaction energies, barrier heights, and transition-state geometries for hydrogen abstraction from methanol by a hydrogen atom
J Pu, DG Truhlar
The Journal of Physical Chemistry A 109 (5), 773-778, 2005
612005
Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
J Pu, JC Corchado, DG Truhlar
The Journal of Chemical Physics 115 (13), 6266-6267, 2001
602001
Lateral confinement of image electron wave function by an interfacial dipole lattice
G Dutton, J Pu, DG Truhlar, XY Zhu
The Journal of chemical physics 118 (10), 4337-4340, 2003
462003
Trapping the ATP binding state leads to a detailed understanding of the F1-ATPase mechanism
K Nam, J Pu, M Karplus
Proceedings of the National Academy of Sciences 111 (50), 17851-17856, 2014
432014
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Artigos 1–20