Absorption and fluorescence of PRODAN in phospholipid bilayers: A combined quantum mechanics and classical molecular dynamics study

Lukasz Cwiklik, Adelia J.A. Aquino, Mario Vazdar, Piotr Jurkiewicz, Jiří Pittner, Martin Hof, Hans Lischka

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

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. In the bilayer, the fluorescence spectrum can be regarded as a combination of emission from both planar and twisted structures.

Original languageEnglish
Pages (from-to)11428-11437
Number of pages10
JournalJournal of Physical Chemistry A
Volume115
Issue number41
DOIs
StatePublished - Oct 20 2011

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