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Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study
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SYSNO ASEP 0366585 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study Author(s) Cwiklik, Lukasz (UFCH-W) RID, ORCID
Aquino, A. J. A. (AT)
Vazdar, Mario (UOCHB-X) ORCID
Jurkiewicz, Piotr (UFCH-W) RID, ORCID
Pittner, Jiří (UFCH-W) RID, ORCID
Hof, Martin (UFCH-W) RID, ORCID
Lischka, H. (AT)Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11428-11437Number of pages 10 s. Language eng - English Country US - United States Keywords fluorescence ; density functional theory ; charge transfer Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA400400810 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600035 DOI 10.1021/jp205966b Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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