Linked Life Data

19588982

Source:http://linkedlifedata.com/resource/pubmed/id/19588982

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
45
pubmed:dateCreated
2009-11-5
pubmed:abstractText
High level ab initio correlated (CASPT2) computations have been used to elucidate the details of the photoinduced molecular motion and decay mechanisms of a realistic phytochrome chromophore model in vacuo and to explore the reasons underneath its photophysical/photochemical properties. Competitive deactivation routes emerge that unveil the primary photochemical event and the intrinsic photoisomerization ability of this system. The emerged in vacuo based static (i.e., nondynamical) reactivity model accounts for the formation of different excited state intermediates and suggests a qualitative rationale for the short (picosecond) excited state lifetime and ultrafast decay of the emission, its small quantum yield, and the multiexponential decay observed in both solvent and phytochromes. It is thus tentatively suggested that this is a more general deactivation scheme for photoexcited phytochrome chromophores that is independent of the surrounding environment. Spectroscopic properties have also been simulated in both isolated conditions and the protein that satisfactorily match experimental data. For this purpose, preliminary hybrid QM/MM computations at the correlated (CASPT2) level have been used in the protein and are reported here for the first time.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
1520-5207
pubmed:author
pubmed:issnType
Electronic
pubmed:day
12
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
15067-73
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model.
pubmed:affiliation
Dipartimento di Chimica G. Ciamician, Università di Bologna, Via Selmi 2, Bologna I-40126, Italy.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't