Efficiency of the monofunctionalized C60 fullerenes as membrane targeting agents studied by all-atom molecular dynamics simulations. 2013

Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
Department of Physics of Biological Systems, Institute of Physics of the National Academy of Sciences of Ukraine, Kiev, Ukraine. yesint4@gmail.com

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.

UI MeSH Term Description Entries
D008051 Lipid Bilayers Layers of lipid molecules which are two molecules thick. Bilayer systems are frequently studied as models of biological membranes. Bilayers, Lipid,Bilayer, Lipid,Lipid Bilayer
D008566 Membranes Thin layers of tissue which cover parts of the body, separate adjacent cavities, or connect adjacent structures. Membrane Tissue,Membrane,Membrane Tissues,Tissue, Membrane,Tissues, Membrane
D003198 Computer Simulation Computer-based representation of physical systems and phenomena such as chemical processes. Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D014867 Water A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Hydrogen Oxide
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics
D057927 Hydrophobic and Hydrophilic Interactions The thermodynamic interaction between a substance and WATER. Hydrophilic Interactions,Hydrophilic and Hydrophobic Interactions,Hydrophilicity,Hydrophobic Interactions,Hydrophobicity,Hydrophilic Interaction,Hydrophilicities,Hydrophobic Interaction,Hydrophobicities,Interaction, Hydrophilic,Interaction, Hydrophobic,Interactions, Hydrophilic,Interactions, Hydrophobic
D037741 Fullerenes A polyhedral CARBON structure composed of around 60-80 carbon atoms in pentagon and hexagon configuration. They are named after Buckminster Fuller because of structural resemblance to geodesic domes. Fullerenes can be made in high temperature such as arc discharge in an inert atmosphere. Buckyballs,Buckminsterfullerenes,Buckminsterfullerene,Buckyball,Fullerene

Related Publications

Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
July 2013, International journal of molecular sciences,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
August 2017, Scientific reports,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
April 2024, Proceedings of the National Academy of Sciences of the United States of America,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
January 2023, Methods in molecular biology (Clifton, N.J.),
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
February 2018, Proteins,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
February 1996, Physical review. B, Condensed matter,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
October 2018, The journal of physical chemistry letters,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
July 2020, Journal of biomolecular structure & dynamics,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
February 2016, Biophysical journal,
Semen O Yesylevskyy, and Sebastian Kraszewski, and Fabien Picaud, and Christophe Ramseyer
January 2008, Methods in molecular biology (Clifton, N.J.),
Copied contents to your clipboard!