title: Absorption and fluorescence of PRODAN in phospholipid bilayers: a combined quantum mechanics and classical molecular dynamics study.
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.
authors.affiliation: J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic , v v i, Prague, Czech Republic. lukasz.cwiklik@jh-inst.cas.cz
authors.forename: Lukasz
authors.initials: L
authors.lastname: Cwiklik
authors.forename: Adelia J A
authors.initials: AJ
authors.lastname: Aquino
authors.forename: Mario
authors.initials: M
authors.lastname: Vazdar
authors.forename: Piotr
authors.initials: P
authors.lastname: Jurkiewicz
authors.forename: Jiří
authors.initials: J
authors.lastname: Pittner
authors.forename: Martin
authors.initials: M
authors.lastname: Hof
authors.forename: Hans
authors.initials: H
authors.lastname: Lischka
mesh_terms: D015081:2-Naphthylamine / Q000031:analogs & derivatives* / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D010743:Phospholipids / Q000737:chemistry*; D011789:Quantum Theory; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet
chemical_list: D008051:Lipid Bilayers; D010743:Phospholipids; C038517:prodan; D015081:2-Naphthylamine