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Yvonne Rippers, Marius Horch, Prof. Peter Hildebrandt, Dr. Ingo Zebger and Prof. Maria Andrea Mroginski Revealing the Absolute Configuration of the CO and CN− Ligands at the Active Site of a [NiFe] Hydrogenase ChemPhysChem 13

Article first published online: 3 SEP 2012 | DOI: 10.1002/cphc.201200562

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Absolutely trans: Combined molecular dynamics (MD) and quantum mechanical/molecular mechanical (QM/MM) calculations are performed on the crystal structure of the reduced membrane-bound [NiFe] hydrogenase (MBH) from Ralstonia eutropha to determine the absolute configuration of the CO and the two CN ligands bound to the active-site iron of the enzyme, revealing the absolute configuration at the iron atom (see picture).

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