Structural and electronic characterization of the complexes obtained by the interaction between bare and hydrated first-row transition-metal ions ([Mn.sup.2}, [Fe.sup.2}, [Co.sup.2}, [Ni.sup.2}, [Cu.sup.2}, [Zn.sup.2}) and glycine

Article Abstract:

The complexes formed by the simplest amino acid, glycine with different bare and hydrated metal ions ([Mn.sup.2}, [Fe.sup.2}, [Co.sup.2}, [Ni.sup.2}, [Cu.sup.2}, [Zn.sup.2}) were studied in the gas phase and in solvent. Results in the gas phase showed that the zwitterion of glycine is the form present in the most stable complexes of all ions and addition of water molecules in the number necessary to realize an octahedral hydration shell changes the coordination type of the metals.

Transition metals, Glycine

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Interaction of Li(super +1), Na(super +1) and K(super +1) with the proline amino acid: complexation modes, potential energy profiles and metal ion affinities

Article Abstract:

The stationary points characterizing the potential energy profiles of the complexation process of the proline unusual alpha-amino acid with the alkali metal ions M(super +) [Li(super +), Na(super +) and K(super +)] are investigated by density functional theory using the B3LYP hybrid potential and the 6-311++G basis set. The results show that Li(super +), Na(super +), and K(super +) cations bind very similarly to the proline.

Usage

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Role of the metal ion in formyl-peptide bond hydrolysis by a peptide Deformylase active site model

Article Abstract:

The catalytic mechanism of peptide deformylase enzymes containing zinc, iron, cobalt and nickel dications was explored in the bas phase and in the protein environment. The study was performed at the density functional level using three model systems to simulate the active site.

Analysis, Peptide bonds

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