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- W1980876636 abstract "The density functional theory (DFT) method B3LYP has been used to investigate the catalytic mechanism of Ni–Fe hydrogenases in light of new experimental data on the structure. The reaction pathway suggested in previous theoretical work is now slightly modified. In the reaction mechanism proposed in the present study, one of the hydrogens from H2 appears as a hydride bridge between Ni and Fe in the reduced form. The bridging hydride brings Ni and Fe closer together, which results in an interatomic distance of 2.56 A, which is a shortening from the calculated oxidized form of 0.28 A. A shortening of the Ni–Fe distance in the reduced form as compared to the oxidized form agrees with the recent experimental X-ray structures. Effects on the reaction mechanisms, due to protonation and deprotonation of the terminal cysteine ligands on Ni and coordination of a water molecule on Ni have also been studied. Solvent effects have been included using dielectric cavity methods. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 197–207, 1999" @default.
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- W1980876636 date "1999-01-01" @default.
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- W1980876636 title "New aspects of H2 activation by nickel-iron hydrogenase" @default.
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- W1980876636 doi "https://doi.org/10.1002/(sici)1097-461x(1999)73:2<197::aid-qua13>3.0.co;2-r" @default.
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