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Claudio Greco, Alexey Silakov, Maurizio Bruschi, Ulf Ryde, Luca De Gioia and Wolfgang Lubitz Magnetic Properties of [FeFe]-Hydrogenases: A Theoretical Investigation Based on Extended QM and QM/MM Models of the H-Cluster and Its Surroundings European Journal of Inorganic Chemistry 2011

Article first published online: 20 JAN 2011 | DOI: 10.1002/ejic.201001058

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Magnetic properties of [FeFe]-hydrogenases are computed, based on purely QM and on QM/MM enzyme models. Calculated g values are highly dependent on the broken-symmetry coupling scheme and on the level of theory used; theoretical hyperfine couplings are more stable, and indicate the presence of an exogenous ligand like a water molecule in the partially oxidized active site.

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