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Molecular Mechanism for Nitrogen fixation: first steps | | Johannes Schimpl
; Helena M. Petrilli
; Peter E. Bloechl
; | | Date: |
9 Apr 2003 | | Subject: | Biological Physics; Chemical Physics | physics.bio-ph physics.chem-ph | | Abstract: | N2 association to the FeMo-cofactor of nitrogenase, including the recently identified central N ligand, has been investigated using first-principles electronic structure calculations. The oxidation state of the resting state of the cofactor and its electronic structure has been identified. A single proton is added to the sulfur bridges following each electron transfer to the cofactor. During N2 association, the cofactor undergoes large rearrangements resulting in opening the central Fe-cage of the cofactor. N2 binds axially while the bond of the bridging SH group breaks. It is then able to insert between the two Fe sites in a bridged configuration. | | Source: | arXiv, physics/0304032 | | Services: | Forum | Review | PDF | Favorites | |
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