Ontology highlight
ABSTRACT:
SUBMITTER: Habib U
PROVIDER: S-EPMC5405038 | biostudies-literature | 2017 Apr
REPOSITORIES: biostudies-literature
Habib Uzma U Hoffman Matthias M
Chemistry Central journal 20170426 1
The molybdenum and tungsten active site model complexes, derived from the protein X-ray crystal structure of the first W-containing nitrate reductase isolated from Pyrobaculum aerophilum, were computed for nitrate reduction at the COSMO-B3LYP/SDDp//B3LYP/Lanl2DZ(p) energy level of density functional theory. The molybdenum containing active site model complex (Mo-Nar) has the largest activation energy (34.4 kcal/mol) for the oxygen atom transfer from the nitrate to the metal center as compared to ...[more]