Oxidation of Phospholipids by OH Radical Coordinated to Copper Amyloid-β Peptide—A Density Functional Theory Modeling

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

Since the development of the living / controlled radical polymerization method ATRP (= atom transfer radical polymerization) in 1995 [1] new catalysts for this reaction have been intensively investigated. This method conquered rapidly numerous fields in chemistry ranging from organic and polymer synthesis to materials science and nanotechnology. Guanidine copper complexes display high activity ...

Investigation of Nickle nanoclusters properties by density functional theory

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion

The addition and abstraction reactions of OH radical with benzoate anion are investigated by density functional theory calculations that include solvent effects using UB3LYP, UCAM-B3LYP, UmPW1PW91 and UM06-2X functionals with the 6-311++G(2d,2p) basis set. Geometry optimizations of the reactants, products and transition state species are performed for the possible reaction paths. For the additi...

Density Functional Theory and Time-Dependent Density Functional Theory Studies of Copper and Silver Cation Complexes

Contribution of copper binding to the inhibition of lipid oxidation by plasmalogen phospholipids.

The role of plasmalogen phospholipids for copper-induced lipid oxidation was evaluated. Using 1H-NMR we observed that the copper (CuSO4)-promoted oxidative degradation of polyunsaturated fatty acids in micellar solution was dose-dependently attenuated by the plasmalogen lysoplasmenylethanolamine from bovine brain (lysoBP-PtdEtn). This was due to a direct interaction of copper ions with the plas...