Linked Life Data

19663404

Source:http://linkedlifedata.com/resource/pubmed/id/19663404

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
43
pubmed:dateCreated
2009-10-23
pubmed:abstractText
Iron porphyrin complexes are cofactors in many important proteins such as cytochromes P450, hemoglobin, heme peroxidases, etc. Many computational studies on these systems have been done over the past decade. In this study, the performance of some of the most commonly used density functional theory functionals is evaluated with regard to how they reproduce experimental structures. Seven different functionals (BP86, PBE, PBE0, TPSS, TPSSH, B3LYP, and B97-D) are used to study eight different iron porphyrin complexes. The results show that the TPSSH, PBE0, and TPSS functionals give the best results (absolute bond distance deviations of 0.015-0.016 A), but the geometries are well-reproduced by all functionals except B3LYP. We also test four different basis sets of double-zeta quality, and we find that a combination of double-zeta basis set of Schafer et al. on the iron atom and the 6-31G* basis set on the other atoms performs best. Finally, we remove the porphyrin side chains and increase the basis set size systematically to see if this affects the results. We show that basis sets larger than double-zeta quality are not necessary to get accurate geometries, and nonaromatic side chains do not affect the geometries.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
11949-53
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
The accuracy of geometries for iron porphyrin complexes from density functional theory.
pubmed:affiliation
Department of Medicinal Chemistry, Copenhagen University, Universitetsparken 2, DK-2100 Copenhagen, Denmark. pry@farma.ku.dk
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't