Structure of reduced and oxidized manganese superoxide dismutase: A combined computational and experimental approach

Article Abstract:

A detailed study of atomic resolution crystal structure of manganese superoxide dismutase (MnSOD) was carried out. The crystallographic raw data with chemical calculations revealed that in the reduced structure the solvent ligand undoubtedly was a water molecule and molecular dynamics simulations show that [Mn.sup.2+]-H2O and [Mn.sup.3+]-O[H.sup.-] structures were stable.

Molecular dynamics, Superoxide dismutase, Computational chemistry

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Preparation, structure, and electrochemistry of a polypyrrole film doped with manganese(III)-substituted Dawson-type phosphopolyoxotungstate

Article Abstract:

A metal-substituted Dawson-type polyoxometalate based organic/inorganic hybrid film is electrodeposited on a PG electrode surface by potentiostatic polymerization. Raman spectroscopy indicates that the P2W17Mn/PPy (where PPy= polypyrrole) film is successfully immobilized on the electrode and the doped P2W17Mn has little effect on the structure of PPy.

China, Usage, Observations, Electrochemistry, Raman spectroscopy, Structure

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Quantum tunneling of magnetization under pressure in the high-spin Mn12 molecular system

Article Abstract:

Experimental and theoretical investigations of quantum tunneling magnetization in the high-spin cluster [Mn12O12((CH3COO)(sub 16))((H2O)(sub 4))].2CH3COOH.4H2O under pressure are performed. The main observation is that the blocking temperature and hysteresis width decrease under the effect of pressure.

Analysis, Quantum theory, Quantum mechanics, Magnetization

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