Oxidative stress and metal dyshomeostasis are considered crucial factors in the pathogenesis of Alzheimer’s disease (AD). Indeed, transition ions such as Cu(II) can generate reactive oxygen species (ROS) via O2 Fenton-like reduction, catalyzed by coordinated to amyloid-beta (Aβ) peptide. Despite intensive efforts, mechanisms ROS-induced molecular damage remain poorly understood. In present pape...

Six-dimensional quantum dynamical calculations are reported for the dissociative chemisorption of (v=0, 1, j=0) H(2) on Cu(100), and for rovibrationally inelastic scattering of (v=1, j=1) H(2) from Cu(100). The dynamics results were obtained using a new potential-energy surface (PES5), which was based on density-functional calculations using a slab representation of the adsorbate-substrate syst...

Square planar complexes of the type Ni(L(1))(2), Ni(L(2))(2), Cu(L(1))(2), and Cu(L(2))(2), where L(1)H = 2-hydroxy-5-t-octylacetophenone oxime and L(2)H = 2-hydroxy-5-n-propylacetophenone oxime, have been prepared and characterized by single-crystal X-ray diffraction, cyclic voltammetry, UV/vis spectroscopy, field-effect-transistor measurements, density functional theory (DFT) and time-depende...

A fundamental study on the adsorption of metal elements on Shirasu, a pyroclastic flow deposit distributed in southern Kyushu, Japan, has been conducted. The adsorption experiment was carried out by a batch method, and by using Zn(II) and Cu(II) under several conditions; the effects of the initial concentration of metal ions, grain size, and pH were investigated. At smaller grain sizes, the amo...

Spores of marine Bacillus sp. strain SG-1 are capable of oxidizing Mn(II) and Co(II), which results in the precipitation of Mn(III, IV) and Co(III) oxides and hydroxides on the spore surface. The spores also bind other heavy metals; however, little is known about the mechanism and capacity of this metal binding. In this study the characteristics of the spore surface and Cu(II) adsorption to thi...

We report DFT, semi-empirical and molecular mechanics calculations on the binding of Cu(II) to tetrapeptide DAHK, testing ability each predict coordination mode, conformation electronic spectra. • Testing computational models for predicting DAHK. LFMM generates accurate geometry but DFT required energy. Semi-empirical methods wrongly 3N2O coordination. Ligand Field Molecular Mechanics (LFMM), D...

Removal of Cu(II) from aqueous solution supplies is possible through the process of adsorption. One of these processes involves the preparation of magnetic nanoparticles on activated carbon (AC). Adsorbed coppre ions on the surface of Fe3O4-AC are separated from aqueous solutions using external magnetic fields. In the present study, magnetic nanoparticles were synthesized ...

Thrombosis disease has been the leading cause of morbidity and mortality worldwide. In the discovery of antithrombotic agents, three complexes of Cu(2+) and repetitive arginine-glycine-aspartic acid (RGD) sequences, Cu(II)-Arg-Gly-Asp-Ser-Arg-Gly-Asp-Ser (Cu[II]-4a), Cu(II)-Arg-Gly-Asp-Val-Arg-Gly-Asp-Val (Cu[II]-4b), and Cu(II)-Arg-Gly-Asp-Phe-Arg-Gly-Asp-Phe (Cu[II]-4c), were previously repor...

CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations within the generalized gradient approximation (GGA) predict adsorption in the threefold hollow on Cu(111) and in the bridge-site on Cu(001), instead of on-to...

Three [Me2NN]Cu(η2-L2) complexes (Me2NN = HC[C(Me)NAr]2; L2 = PhNO (2), (3), PhCH 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 0000000000000000000000000000000000 ...