ePubs
The open archive for STFC research publications
Home
About ePubs
Content Policies
News
Help
Privacy/Cookies
Suggest an Enhancement
Contact ePubs
Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41566
Record Status
Checked
Record Id
41566
Title
Nitrogen Binding to the FeMo-Cofactor of Nitrogenase
Contributors
J Schimpl (Clausthal U. of Technology)
,
HM Petrilli (Universidade de Sao Paulo)
,
PE Bloechl (Clausthal U. of Technology)
Abstract
Density functional calculations are presented to unravel the first steps of nitrogen fixation of nitrogenase. The individual steps leading from the resting state to nitrogen binding at the FeMo-cofactor with a central nitrogen ligand are characterized. The calculations indicate that the Fe-Mo cage opens as dinitrogen binds to the cluster. In the resting state, the central cage is overall neutral. Electrons and protons are transferred in an alternating manner. Upon dinitrogen binding, one protonated sulfur bridge is broken. An axial and a bridged binding mode of dinitrogen have been identified. Adsorption at the Mo site has been investigated but appears to be less favorable than binding at Fe sites.
Organisation
CCLRC
Keywords
Physics
,
Chemistry
,
Biology
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Am Chem Soc
125 (2003): 15772-15778.
doi:10.1021/ja0367997
2003
Showing record 1 of 1
Recent Additions
Browse Organisations
Browse Journals/Series
Login to add & manage publications and access information for OA publishing
Username:
Password:
Useful Links
Chadwick & RAL Libraries
SHERPA FACT
SHERPA RoMEO
SHERPA JULIET
Journal Checker Tool
Google Scholar