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Food Antioxidants: Chemical Insights at the Molecular Level.
In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved inExpand
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Reaction Mechanism of Low-Spin Iron(III)- and Cobalt(III)-Containing Nitrile Hydratases: A Quantum Mechanics Investigation.
To elucidate the catalytic mechanism of cobalt(III)-benzonitrile and iron(III)--pivalonitrile hydratases, we have performed at density functional level a study using the cluster model approach.Expand
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Effect of steam-pretreatment combined with hydrogen peroxide on lignocellulosic agricultural wastes for bioethanol production: Analysis of derived sugars and other by-products
Abstract The hydrogen peroxide, a green impregnating agent suitable for lignocellulosic biomass to bioethanol process, was used to pretreat sugarcane bagasse by steam explosion. Two differentExpand
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Insight on the chelation of aluminum(III) and iron(III) by curcumin in aqueous solution
Abstract In this work we have studied the complexation of curcumin (HCur, 1,7-bis-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) with Al(III) and Fe(III) at 37 °C and in 0.16 M NaCl. TheExpand
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How the lanthanide ions affect the addition-elimination step of methanol dehydrogenases.
The widespread XoxF, a recently discovered methanol dehydrogenase enzyme used by methylotrophic bacteria to oxidize methanol for carbon and energy, requires lanthanide ions for its activity. ThisExpand
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The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Abstract Quantum mechanical cluster model and quantum mechanical/molecular mechanical (QM/MM) calculations have been performed on series of natural and artificial carbonic anhydrases. Insight isExpand
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The Antioxidant Capability of Higenamine: Insights from Theory
Density functional theory was employed to highlight the antioxidant working mechanism of higenamine in aqueous and lipid-like environments. Different reaction mechanisms were considered for theExpand
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How the Destabilization of a Reaction Intermediate Affects Enzymatic Efficiency: The Case of Human Transketolase
Atomic resolution X-ray crystallography has shown that an intermediate (the X5P-ThDP adduct) of the catalytic cycle of transketolase (TK) displays a significant, putatively highly energetic, out-of...
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Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory
TLDR
In this study, the main photophysical properties (excitation energies, singlet‐triplet energy gap, and spin orbit coupling matrix elements) of some unsubstituted phosphorus corrole complexes have been determined by using density functional theory. Expand
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