title: Efficiency of the monofunctionalized C60 fullerenes as membrane targeting agents studied by all-atom molecular dynamics simulations.
abstract: Transmembrane translocation of C60 fullerenes functionalized by the single amino-derivative in neutral and charged forms was studies by extensive all-atom molecular dynamics simulations. It is shown that these complexes exhibit very strong affinity to the membrane core, but their spontaneous translocation through the membrane is not possible at practical time scale. In contrast, free amino derivatives translocate through the membrane much easier than their complexes with fullerenes, but do not have pronounced affinity to the membrane interior. Our results suggest that monofunctionalized C60 could be extremely efficient membrane targeting agents, which facilitate accumulation of the water-soluble compounds in the hydrophobic core of lipid bilayer.
authors: Department of Physics of Biological Systems, Institute of Physics of the National Academy of Sciences of Ukraine, Kiev, Ukraine. yesint4@gmail.com
authors: Semen O
authors: SO
authors: Yesylevskyy
authors: Sebastian
authors: S
authors: Kraszewski
authors: Fabien
authors: F
authors: Picaud
authors: Christophe
authors: C
authors: Ramseyer
mesh_terms: D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008051:Lipid Bilayers / Q000737:chemistry*; D008566:Membranes / Q000737:chemistry* / Q000648:ultrastructure; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry
chemical_list: D037741:Fullerenes; D008051:Lipid Bilayers; D014867:Water; C069837:fullerene C60