Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase.,ChemBioChem

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Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase.
ChemBioChem ( IF 2.6 ) Pub Date : 2019-12-05 , DOI: 10.1002/cbic.201900636
Ian Dance ₁

Affiliation

How does nitrogenase convert N₂ to NH₃? This is still a mystery. Density functional calculations have made substantial contributions to understanding the chemistry of the large metallocluster at the active site, and have generated a variety of proposed mechanisms. The methodologies and mechanisms are critically reviewed here.