Linked Life Data

16836443

Source:http://linkedlifedata.com/resource/pubmed/id/16836443

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
28
pubmed:dateCreated
2006-7-13
pubmed:abstractText
Finite temperature Car-Parrinello molecular dynamics simulations are performed for the protonated dialanine peptide in vacuo, in relation to infrared multiphoton dissociation experiments. The simulations emphasize the flexibility of the different torsional angles at room temperature and the dynamical exchange between different conformers which were previously identified as stable at 0 K. A proton transfer occurring spontaneously at the N-terminal side is also observed and characterized. The theoretical infrared absorption spectrum is computed from the dipole time correlation function, and, in contrast to traditional static electronic structure calculations, it accounts directly for anharmonic and finite temperature effects. The comparison to the experimental infrared multiphoton dissociation spectrum turns out very good in terms of both band positions and band shapes. It does help the identification of a predominant conformer and the attribution of the different bands. The synergy shown between the experimental and theoretical approaches opens the door to the study of the vibrational properties of complex and floppy biomolecules in the gas phase at finite temperature.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jul
pubmed:issn
1089-5639
pubmed:author
pubmed:issnType
Print
pubmed:day
20
pubmed:volume
110
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
8802-10
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
Ab initio molecular dynamics of protonated dialanine and comparison to infrared multiphoton dissociation experiments.
pubmed:affiliation
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, LAMBE, UMR-CNRS 8587, Université d'Evry val d'Essonne, Bât. Maupertuis, F-91025 Evry, France.
pubmed:publicationType
Journal Article, Comparative Study, Research Support, Non-U.S. Gov't