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  BLUF hydrogen network dynamics and UV/vis spectra: A combined molecular dynamics and quantum chemical study

Götze, J., Greco, C., Mitrić, R., Bonačić-Koutecky, V., & Saalfrank, P. (2012). BLUF hydrogen network dynamics and UV/vis spectra: A combined molecular dynamics and quantum chemical study. Journal of Computational Chemistry, 33(28), 2233-2242. doi:10.1002/jcc.23056.

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Götze, Jan1, Autor           
Greco, Claudio2, Autor
Mitrić, Roland3, 4, Autor
Bonačić-Koutecky, Vlasta2, Autor
Saalfrank, Peter5, Autor
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Humboldt Univ, Inst Chem, D-12489 Berlin, Germany , ou_persistent22              
3Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany , ou_persistent22              
4Interdisciplinary Ctr Adv Sci & Technol, Split 21000, Croatia, ou_persistent22              
5Univ Potsdam, Inst Chem, D-14476 Potsdam, Germany, ou_persistent22              

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 Zusammenfassung: Blue light sensing using flavin (BLUF) protein photoreceptor domains change their hydrogen bond network after photoexcitation. To explore this phenomenon, BLUF domains from R. sphaeroides were simulated using Amber99 molecular dynamics (MD). Five starting configurations were considered, to study different BLUF proteins (AppA/BlrB), Trp conformations (“Win”/“Wout”), structure determination (X-ray/NMR), and finally, His protonation states. We found dependencies of the hydrogen bonds on almost all parameters. Our data show an especially strong correlation of the Trp position and hydrogen bonds involving Gln63. The latter is in some contradiction to earlier results (Obanayama et al., Photochem. Photobiol. 2008, 84 10031010). Possible origins and implications are discussed. Our calculations support conjectures that Gln63 is more flexible with Trp104 in Win position. Using snapshots from MD and time-dependent density functional theory, UV/vis spectra for the chromophore were determined, which account for molecular motion of the protein under ambient conditions. In accord with experiment, it is found that the UV/vis spectra of BLUF bound flavin are red-shifted and thermally broadened for all calculated π → π* transitions, relative to gas phase flavin at T = 0 K. However, differences in the spectra between the various BLUF configurations cannot be resolved with the present approach. © 2012 Wiley Periodicals, Inc.

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 Datum: 2012
 Publikationsstatus: Erschienen
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1002/jcc.23056
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Titel: Journal of Computational Chemistry
Genre der Quelle: Zeitschrift
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Seiten: - Band / Heft: 33 (28) Artikelnummer: - Start- / Endseite: 2233 - 2242 Identifikator: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848