J
Jingzhi Pu
Researcher at Indiana University – Purdue University Indianapolis
Publications - 59
Citations - 9590
Jingzhi Pu is an academic researcher from Indiana University – Purdue University Indianapolis. The author has contributed to research in topics: QM/MM & ATP hydrolysis. The author has an hindex of 25, co-authored 52 publications receiving 8330 citations. Previous affiliations of Jingzhi Pu include National Institutes of Health & Harvard University.
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Journal ArticleDOI
CHARMM: the biomolecular simulation program.
Bernard R. Brooks,Charles L. Brooks,Alexander D. MacKerell,Lennart Nilsson,Robert J. Petrella,Benoît Roux,Youngdo Won,Georgios Archontis,Christian Bartels,Stefan Boresch,Amedeo Caflisch,Leo S. D. Caves,Qiang Cui,Aaron R. Dinner,Michael Feig,Stefan Fischer,Jiali Gao,Milan Hodošček,Wonpil Im,K. Kuczera,Themis Lazaridis,Jianpeng Ma,V. Ovchinnikov,Emanuele Paci,Richard W. Pastor,Carol Beth Post,Jingzhi Pu,M. Schaefer,Bruce Tidor,Richard M. Venable,H. L. Woodcock,Xiongwu Wu,Wei Yang,Darrin M. York,Martin Karplus,Martin Karplus +35 more
TL;DR: An overview of the CHARMM program as it exists today is provided with an emphasis on developments since the publication of the original CHARMM article in 1983.
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Mechanisms and free energies of enzymatic reactions.
TL;DR: Each enzyme has its unique characteristics, and enzymes use all possible means to achieve the ultimate objective of reducing the free energy of activation, as demonstrated in the experiments and computational results reviewed in this article.
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Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.
TL;DR: 1. Reactive Flux Method 3156 6.6.1.
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Tests of second-generation and third-generation density functionals for thermochemical kinetics
TL;DR: In this article, the second and third generation density functionals, for pure density functional theory (DFT) and hybrid DFT, against the BH6 representative barrier height database and the AE6 representative atomization energy database, with augmented, polarized double and triple zeta basis sets.
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Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics
TL;DR: The generalized hybrid orbital (GHO) method as mentioned in this paper provides a way to combine quantum mechanical (QM) and molecular mechanical (MM) calculations on a single molecular system or supramolecular assembly by providing an electrostatically stable connection between the QM portion and the MM portion.