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Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism
Density functional theory (DFT) calculations were performed to evaluate the antioxidant activity of molecules commonly present in many Mediterranean foods. A series of interesting systems, includingExpand
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Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent
Abstract.Quercetin and its radicals were investigated at the B3LYP density functional level with the aim of determining the energetic and spectroscopic parameters and the factors that influence theirExpand
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Radical scavenging ability of gallic acid toward OH and OOH radicals. Reaction mechanism and rate constants from the density functional theory.
Gallic acid is a ubiquitous compound, widely distributed in the vegetal kingdom and frequently found in the human diet. In the present work, its primary antioxidant activity has been investigatedExpand
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Chemical evolution and volcanic activity of the active crater lake of Poás volcano, Costa Rica, 1993–1997
Abstract Concentrations of chloride and sulfate and pH in the hot crater lake (Laguna Caliente) at Poas volcano and in acid rain varied over the period 1993–1997. These parameters are related toExpand
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Catalytic activity of a ζ-class zinc and cadmium containing carbonic anhydrase. Compared work mechanisms.
The carbonic anhydrase is the enzyme that catalyzes the reversible hydration of carbon dioxide and represents one of the most ancient proteins to which a plethora of works was devoted. The three mainExpand
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The role of glutathione in cadmium ion detoxification: coordination modes and binding properties--a density functional study.
In this investigation the reduced form of glutathione molecule (GSH) was considered as a model in the coordination chemistry of Cd(2+) and group thiol-containing peptides. Three different forms ofExpand
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Human insulin-degrading enzyme working mechanism.
The possible mechanism by which the insulin-degrading enzyme (IDE) zinc-binding protease carries out its catalytic function toward two peptides of different length, simulating a portion of B chain ofExpand
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Interaction of Li+, Na+, and K+ with the Proline Amino Acid. Complexation Modes, Potential Energy Profiles, and Metal Ion Affinities
The stationary points characterizing the potential energy profiles of the complexation process of the proline unusual α-amino acid with the alkali metal ions M+ (Li+, Na+ and K+) were investigated byExpand
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Structural and electronic characterization of the complexes obtained by the interaction between bare and hydrated first-row transition-metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) and glycine
The complexes formed by the simplest amino acid, glycine, with different bare and hydrated metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) were studied in the gas phase and in solvent in order toExpand
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On the interaction of rubidium and cesium mono‐, strontium and barium bi‐cations with DNA and RNA bases. A theoretical study
We performed a density functional investigation of the interactions of the two alkaline metal ions Rb(I) and Cs(I) and two alkaline earth metal ions Ba(II) and Sr(II), with DNA and RNA nucleobases.Expand
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