Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco
Author:
Affiliation:
1. Science Institute, University of Iceland, Dunhagi 3, 107 Reykjavik, Iceland
2. Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470 Mülheim an der Ruhr, Germany
Funder
Icelandic Centre for Research
Max-Planck-Gesellschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00753
Reference149 articles.
1. Structural Enzymology of Nitrogenase Enzymes
2. Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor
3. Testing if the Interstitial Atom, X, of the Nitrogenase Molybdenum−Iron Cofactor Is N or C: ENDOR, ESEEM, and DFT Studies of the S = 3/2 Resting State in Multiple Environments
4. Exploring Electron/Proton Transfer and Conformational Changes in the Nitrogenase MoFe Protein and FeMo‐cofactor Through Cryoreduction/EPR Measurements
5. High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)
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