Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
Victor P. Vysotskiy,
Claudia Filippi,
Ulf Ryde
Abstract:Nitrogenase is the only enzyme that can cleave the triple bond in N 2 , making nitrogen available to organisms. The detailed mechanism of this enzyme is currently not known, and computational studies are complicated by the fact that different density functional theory (DFT) methods give very different energetic results for calculations involving nitrogenase models. Recently, we designed a [Fe(SH) 4 H] − model with the fifth proton binding either to Fe or S to mimic different possible protonation states of the … Show more
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