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Quantum Mechanical Modeling of Catalytic Processes
Annual Review of Chemical and Biomolecular Engineering, 2011Advances in quantum chemical methods in combination with exponential growth in the computational speed of computers have enabled researchers in the field of catalysis to apply electronic structure calculations to a wide variety of increasingly complex problems.
Alexis T, Bell, Martin, Head-Gordon
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Formal Catalytic Mechanism of Ascorbate Oxidase
1976Ascorbate oxidase (EC 1.10.3.3), a copper enzyme widely distributed in the plant kingdom, catalyzes the oxidation of ascorbate by oxygen to the final products dehydroascorbate and water [1]. Yama-zaki and Piette [2,3] showed that the catalyzed reaction proceeds first to an ascorbyl radical, which dismutes spontaneously to ascorbate and dehydroascorbate.
S R, Burstein +3 more
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The Catalytic Mechanism of Human Transketolase
ChemPhysChem, 2019AbstractWe have computationally determined the catalytic mechanism of human transketolase (hTK) using a cluster model approach and density functional theory calculations. We were able to determine all the relevant structures, bringing solid evidences to the proposed experimental mechanism, and to add important detail to the structure of the transition ...
Prejano M. +5 more
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ADAR Proteins: Structure and Catalytic Mechanism
2011Since the discovery of the adenosine deaminase (ADA) acting on RNA (ADAR) family of proteins in 1988 (Bass and Weintraub, Cell 55:1089-1098, 1988) (Wagner et al. Proc Natl Acad Sci U S A 86:2647-2651, 1989), we have learned much about their structure and catalytic mechanism.
Rena A, Goodman +2 more
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The catalytic mechanism of carbonic anhydrase
Inorganica Chimica Acta, 1983Abstract Steady-state and equilibrium kinetic studies of the CO2HCO−3 interconversion catalyzed by human carbonic anhydrase II (or C) have led to the proposal of a mechanism scheme (Scheme 1) involving two ionizing groups [1–4]. One of these is probably a zinc-bound H2O molecule ionizing to an OH− ion which can react with CO2 to form zinc-bound HCO ...
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Photoionization reveals catalytic mechanisms
Nature Catalysis, 2022Andras Bodi +2 more
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Exploiting the paddle-wheel mechanism for the design of fast ion conductors
Nature Reviews Materials, 2022Zhizhen Zhang, Linda F Nazar
exaly
A review of cancer immunotherapy toxicity
Ca-A Cancer Journal for Clinicians, 2020Lucy Boyce Kennedy
exaly