dorsal/arxiv
View SchemaMolecular Mechanism for Nitrogen fixation: first steps
| Authors | Johannes Schimpl, Helena M. Petrilli, Peter E. Bloechl |
|---|---|
| Categories | |
| ArXiv ID | physics/0304032 |
| URL | https://arxiv.org/abs/physics/0304032 |
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.
{
"annotation_id": "f8593d38-131a-4a1f-8a29-7663bd3a842f",
"date_created": "2026-03-02T18:00:43.247000Z",
"date_modified": "2026-03-02T18:00:43.247000Z",
"file_hash": "db8e0dc5234243fed207e085891ec601330a37dbdac1c28855806f537f186e4c",
"private": false,
"record": {
"abstract": "N2 association to the FeMo-cofactor of nitrogenase, including the recently\nidentified central N ligand, has been investigated using first-principles\nelectronic structure calculations. The oxidation state of the resting state of\nthe cofactor and its electronic structure has been identified. A single proton\nis added to the sulfur bridges following each electron transfer to the\ncofactor. During N2 association, the cofactor undergoes large rearrangements\nresulting in opening the central Fe-cage of the cofactor. N2 binds axially\nwhile the bond of the bridging SH group breaks. It is then able to insert\nbetween the two Fe sites in a bridged configuration.",
"arxiv_id": "physics/0304032",
"authors": [
"Johannes Schimpl",
"Helena M. Petrilli",
"Peter E. Bloechl"
],
"categories": [
"physics.bio-ph",
"physics.chem-ph"
],
"title": "Molecular Mechanism for Nitrogen fixation: first steps",
"url": "https://arxiv.org/abs/physics/0304032"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "7444bd99-99d5-452c-84f2-db8811fb9a4a",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}