Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
 
 
DownloadE-Mail
 Lokale TagsFreigabegeschichteDetailsÜbersicht
  Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor

Khrenova, M. G., Domratcheva, T., Schlichting, I., Grigorenko, B. L., & Nemukhin, A. V. (2011). Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor. Photochemistry and Photobiology, 87(3), 564-573. doi:10.1111/j.1751-1097.2010.00861.x.

Item is

 

einblenden: alle ausblenden: alle

Basisdaten

einblenden: ausblenden:
Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-1309-F Versions-Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-130A-D
Genre: Zeitschriftenartikel
Alternativer Titel : Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor

Dateien

einblenden: Dateien
ausblenden: Dateien
:
PhotochemPhotobiol_87_2011_564.pdf (beliebiger Volltext), 834KB
 
Datei-Permalink:
-
Name:
PhotochemPhotobiol_87_2011_564.pdf
Beschreibung:
-
OA-Status:
Sichtbarkeit:
Eingeschränkt (Max Planck Institute for Medical Research, MHMF; )
MIME-Typ / Prüfsumme:
application/pdf
Technische Metadaten:
Copyright Datum:
-
Copyright Info:
-
Lizenz:
-

Externe Referenzen

einblenden:
ausblenden:
externe Referenz:
http://onlinelibrary.wiley.com/doi/10.1111/j.1751-1097.2010.00861.x/pdf (beliebiger Volltext)
Beschreibung:
-
OA-Status:
externe Referenz:
http://dx.doi.org/10.1111/j.1751-1097.2010.00861.x (beliebiger Volltext)
Beschreibung:
-
OA-Status:

Urheber

einblenden:
ausblenden:
 Urheber:
Khrenova, M. G., Autor
Domratcheva, Tatiana1, Autor           
Schlichting, Ilme1, Autor           
Grigorenko, Bella L., Autor
Nemukhin, Alexander V., Autor
Affiliations:
1Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: The AppA protein with the BLUF (blue light using flavin adenine dinucleotide) domain is a blue light photoreceptor that cycle between dark−adapted and light−induced functional states. We characterized possible reaction intermediates in the photocycle of AppA BLUF. Molecular dynamics (MD), quantum chemical and quantum mechanical−molecular mechanical (QM/MM) calculations were carried out to describe several stable structures of a molecular system modeling the protein. The coordinates of heavy atoms from the crystal structure (PDB code 2IYG) of the protein in the dark state served as starting point for 10 ns MD simulations. Representative MD frames were used in QM(B3LYP/cc−pVDZ)/MM(AMBER) calculations to locate minimum energy configurations of the model system. Vertical electronic excitation energies were estimated for the molecular clusters comprising the quantum subsystems of the QM/MM optimized structures using the SOS−CIS(D) quantum chemistry method. Computational results support the occurrence of photoreaction intermediates that are characterized by spectral absorption bands between those of the dark and light states. They agree with crystal structures of reaction intermediates (PDB code 2IYI) observed in the AppA BLUF domain. Transformations of the Gln63 side chain stimulated by photo−excitation and performed with the assistance of the chromophore and the Met106 side chain are responsible for these intermediates

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2010-09-012010-11-092010-12-132011-05
 Publikationsstatus: Erschienen
 Seiten: 10
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: eDoc: 664536
DOI: 10.1111/j.1751-1097.2010.00861.x
Anderer: 7652
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: Photochemistry and Photobiology
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Oxford : Pergamon Press
Seiten: - Band / Heft: 87 (3) Artikelnummer: - Start- / Endseite: 564 - 573 Identifikator: ISSN: 0031-8655
CoNE: https://pure.mpg.de/cone/journals/resource/954925433401