ArticlePhysical chemistry chemical physics : PCCP2008
Molecular dynamics simulations of DiI-C18(3) in a DPPC lipid bilayer.
Article in Physical chemistry chemical physics : PCCP, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed, 93 citations in OpenAlex.
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- Delivery of a model lipophilic membrane cargo to bone marrow via cell-derived microparticles.Journal of controlled release : official journal of the Controlled Release Society · 2020Article
- Single-Molecule 3D Orientation Imaging Reveals Nanoscale Compositional Heterogeneity in Lipid Membranes.Angewandte Chemie (International ed. in English) · 2020Article
- The Secret Lives of Fluorescent Membrane Probes as Revealed by Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2020Review
- Variable incidence angle linear dichroism (VALiD): a technique for unique 3D orientation measurement of fluorescent ensembles.Optics express · 2020Article
- Clickable Methyltetrazine-Indocarbocyanine Lipids: A Multicolor Tool Kit for Efficient Modifications of Cell Membranes.Bioconjugate chemistry · 2019Article
- Computer-aided biochemical programming of synthetic microreactors as diagnostic devices.Molecular systems biology · 2018Article
- Lipophilic indocarbocyanine conjugates for efficient incorporation of enzymes, antibodies and small molecules into biological membranes.Biomaterials · 2018Article
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- Revealing Dynamics of Accumulation of Systemically Injected Liposomes in the Skin by Intravital Microscopy.ACS nano · 2017Article
- Topographical interrogation of the living cell surface reveals its role in rapid cell shape changes during phagocytosis and spreading.Scientific reports · 2017Article
- Single Molecule 3D Orientation in Time and Space: A 6D Dynamic Study on Fluorescently Labeled Lipid Membranes.Journal of fluorescence · 2016Article
- Dendritic domains with hexagonal symmetry formed by x-shaped bolapolyphiles in lipid membranes.Chemistry (Weinheim an der Bergstrasse, Germany) · 2015Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
We performed a 40 ns simulation of 1,1'-dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine perchlorate (DiI-C18(3)) in a 1,2-dipalmitoyl-sn-glycero-3-phosphatidyl choline (DPPC) bilayer in order to facilitate interpretation of lipid dynamics and membrane structure from fluorescence lifetime, anisotropy, and fluorescence correlations spectroscopy (FCS). Incorporation of DiI of 1.6 to 3.2 mol% induced negligible changes in area per lipid but detectable increases in bilayer thickness, each of which are indicators of membrane structural perturbation. The DiI chromophore angle was 77 +/- 17 degrees with respect to the bilayer normal, consistent with rotational diffusion inferred from polarization studies. The DiI headgroup was located 0.63 nm below the lipid head group-water interface, a novel result in contrast to some popular cartoon representations of DiI but consistent with DiI's increase in quantum yield when incorporated into lipid bilayers. Importantly, the fast component of rotational anisotropy matched published experimental results demonstrating that sufficient free volume exists at the sub-interfacial region to support fast rotations. Simulations with non-charged DiI head groups exhibited DiI flip-flop, demonstrating that the positively-charged chromophore stabilizes the orientation and location of DiI in a single monolayer. DiI induced detectable changes in interfacial properties of water ordering, electrostatic potential, and changes in P-N vector orientation of DPPC lipids. The diffusion coefficient of DiI (9.7 +/- 0.02 x 10(-8) cm2 s(-1)) was similar to the diffusion of DPPC molecules (10.7 +/- 0.04 x 10(-8) cm2 s(-1)), supporting the conclusion that DiI dynamics reflect lipid dynamics. These results provide the first atomistic level insight into DiI dynamics, results essential in elucidating lipid dynamics through single molecule fluorescence studies.
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