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Open AccessArticle

Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study

J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 3, 18223 Prague, Czech Republic
Faculty of Science, Department of Physical and Macromolecular Chemistry, Charles University in Prague, Hlavova 8, 12840 Prague, Czech Republic
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovonám 2, 16610 Prague, Czech Republic
Author to whom correspondence should be addressed.
Molecules 2018, 23(7), 1707;
Received: 4 June 2018 / Revised: 9 July 2018 / Accepted: 12 July 2018 / Published: 13 July 2018
Fluidity of lipid membranes is known to play an important role in the functioning of living organisms. The fluorescent probe Laurdan embedded in a lipid membrane is typically used to assess the fluidity state of lipid bilayers by utilizing the sensitivity of Laurdan emission to the properties of its lipid environment. In particular, Laurdan fluorescence is sensitive to gel vs liquid–crystalline phases of lipids, which is demonstrated in different emission of the dye in these two phases. Still, the exact mechanism of the environment effects on Laurdan emission is not understood. Herein, we utilize dipalmitoylphosphatidylcholine (DPPC) and dioleoylphosphatidylcholine (DOPC) lipid bilayers, which at room temperature represent gel and liquid–crystalline phases, respectively. We simulate absorption and emission spectra of Laurdan in both DOPC and DPPC bilayers with quantum chemical and classical molecular dynamics methods. We demonstrate that Laurdan is incorporated in heterogeneous fashion in both DOPC and DPPC bilayers, and that its fluorescence depends on the details of this embedding. View Full-Text
Keywords: fluorescence; Laurdan; DFT; TDDFT; classical molecular dynamics fluorescence; Laurdan; DFT; TDDFT; classical molecular dynamics
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Wasif Baig, M.; Pederzoli, M.; Jurkiewicz, P.; Cwiklik, L.; Pittner, J. Orientation of Laurdan in Phospholipid Bilayers Influences Its Fluorescence: Quantum Mechanics and Classical Molecular Dynamics Study. Molecules 2018, 23, 1707.

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