Počet záznamů: 1

Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study

  1. 1.
    0366585 - UFCH-W 2012 RIV US eng J - Článek v odborném periodiku
    Cwiklik, Lukasz - Aquino, A. J. A. - Vazdar, Mario - Jurkiewicz, Piotr - Pittner, Jiří - Hof, Martin - Lischka, H.
    Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study.
    Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11428-11437 ISSN 1089-5639
    Grant CEP: GA AV ČR IAA400400810
    Výzkumný záměr: CEZ:AV0Z40400503; CEZ:AV0Z40550506
    Klíčová slova: fluorescence * density functional theory * charge transfer
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    Absorption and fluorescence spectra of PRODAN (6-propionyl-2-dimethylaminonaphthalene) were studied by means of the time-dependent density functional theory and the algebraic diagrammatic construction method. The influence of environment, a phosphatidylcholine lipid bilayer and water, was taken into account employing a combination of quantum chemical calculations with empirical force-field molecular dynamics simulations. Additionally, experimental absorption and emission spectra of PRODAN were measured in cyclohexane, water, and lipid vesicles. Both planar and twisted configurations of the first excited state of PRODAN were taken into account. The twisted structure is stabilized in both water and a lipid bilayer, and should be considered as an emitting state in polar environments. Orientation of the excited dye in the lipid bilayer significantly depends on configuration.
    Trvalý link: http://hdl.handle.net/11104/0006636