Linked Life Data

15070336

Source:http://linkedlifedata.com/resource/pubmed/id/15070336

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
14
pubmed:dateCreated
2004-4-8
pubmed:abstractText
We have carried out a series of density functional theory (DFT) calculations to predict the 57Fe Mössbauer quadrupole splittings (DeltaEQ) and isomer shifts (deltaFe) for an Fe(IV)=O model compound ([Fe(O)(TMC)(NCCH3)](OTf)2, TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane, OTf = CF3SO3-) as well as a cytochrome P450 reaction intermediate (P450-RI). The DFT predictions on the model compound are in almost exact agreement with experiment. The same DFT methods did not enable the prediction of the experimental DeltaEQ results for P450-RI when using the experimental protein crystal structure and seven different spin/charge/protonation state combinations, but did permit good predictions of both DeltaEQ and deltaFe when using a geometry optimized structure having a porphyrin dianion, a protonated cysteine, and S = 1 (the same as that found from previous ESR studies).
pubmed:grant
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Apr
pubmed:issn
0002-7863
pubmed:author
pubmed:issnType
Print
pubmed:day
14
pubmed:volume
126
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4470-1
pubmed:dateRevised
2008-1-17
pubmed:meshHeading
pubmed:year
2004
pubmed:articleTitle
Cytochrome P450: an investigation of the Mössbauer spectra of a reaction intermediate and an Fe(IV)[double bond]O model system.
pubmed:affiliation
Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.
pubmed:publicationType
Journal Article, Research Support, U.S. Gov't, P.H.S.