Towards an Understanding of the Workings of Nitrogenase from DFT Calculations

Biological nitrogen fixation: The conversion of dinitrogen to ammonia is carried out by the enzyme nitrogenase. The complexity of the active center made the unraveling of the reaction mechanism a particular challenge, which has now been solved by first-principles calculations. The active center (see picture) not only offers binding sites for dinitrogen but also actively participates in the conversion with major structural rearrangements.