Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/30068
Title: Orientational distribution of DPH in lipid membranes: a comparison of molecular dynamics calculations and experimental time-resolved anisotropy experiments
Authors: Paloncyova, Marketa
AMELOOT, Marcel 
KNIPPENBERG, Stefan 
Issue Date: 2019
Publisher: ROYAL SOC CHEMISTRY
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(14), p. 7594-7604
Abstract: Characterization of the membrane phases is a crucial task in cell biology. Cells differ in composition of the lipids and consequently in adopted phases. The phases can be discriminated based upon lipid ordering and molecular diffusion and their identification could be used for characterization of cell membranes. Here we used molecular dynamics (MD) simulations to study the behavior of the fluorescent reporter molecule diphenylhexatriene (DPH) in different lipid phases - liquid disordered (L-d), liquid ordered (L-o), and solid ordered (S-o) composed of phosphatidylcholines (L-d and S-o) or a sphingomyelin/cholesterol (SM/Chol) mixture (L-o). To the best of our knowledge, this is the first simulation of DPH in L-o SM/Chol and S-o DPPC membranes. For the considered membrane compositions DPH is mostly oriented parallel to lipid tails. In the L-o phase we observed a significant fraction of DPH positioned in between membrane leaflets, which agrees with experimental findings, but which has not been observed in previous MD simulations of DPH in phosphatidylcholine membranes. Further, we calculated rotational autocorrelation functions (ROTACF) from our MD simulations in order to model the time-resolved fluorescence anisotropy decay. We observed that order parameters P-2 and P-4 are sufficient to fully describe the orientation distribution of DPH. We analyzed the ROTACFs by a so-called general model for the time-resolved fluorescence anisotropy [W. van der Meer et al., Biophys. J., 1984, 46, 515] and observed an overestimation of P-4. We suggest a rescaling of the recovered P-4 yielding an orientation distribution of DPH close to the one observed in our MD simulations.
Notes: [Paloncyova, Marketa; Knippenberg, Stefan] Royal Inst Technol, Dept Theoret Chem & Biol, Sch Engn Sci Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden. [Paloncyova, Marketa; Ameloot, Marcel; Knippenberg, Stefan] Hasselt Univ, Biomed Res Inst, Agoralaan Bldg C, B-3590 Diepenbeek, Belgium.
Document URI: http://hdl.handle.net/1942/30068
ISSN: 1463-9076
e-ISSN: 1463-9084
DOI: 10.1039/c8cp07754a
ISI #: 000464580600035
Rights: the Owner Societies 2019
Category: A1
Type: Journal Contribution
Validations: ecoom 2020
Appears in Collections:Research publications

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