Paper Citing NAMD - Abstract
Yesylevskyy, Semen O.; Kraszewski, Sebastian; Picaud, Fabien; Ramseyer, Christophe
Efficiency of the monofunctionalized C-60 fullerenes as membrane targeting agents studied by all-atom molecular dynamics simulations
MOLECULAR MEMBRANE BIOLOGY, 30:338-345, AUG-SEP 2013
Transmembrane translocation of C-60 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 C-60 could be extremely efficient membrane targeting agents, which facilitate accumulation of the water-soluble compounds in the hydrophobic core of lipid bilayer.
