Passive Transport of C60 Fullerenes through a Lipid Membrane: A Molecular Dynamics Simulation Study

• DOI: 10.1021/jp075149c
• Publication Date: 2008-01-30T11:01:13Z
• Authors: Dmitry Bedrov; Grant D. Smith; Hemali Davande; Liwei Li
• Keywords: Lipid Bilayers; Membranes, Artificial; 02 engineering and technology; 01 natural sciences; Permeability; 0104 chemical sciences; Diffusion; Motion; Computer Simulation; Fullerenes; Particle Size; Dimyristoylphosphatidylcholine; 0210 nano-technology; Hydrophobic and Hydrophilic Interactions

To investigate the implications of unique properties fullerenes on their interaction with and passive transport into lipid membranes, atomistic molecular dynamics simulations a C60 fullerene in fully hydrated di-myristoyl-phoshatidylcholine membrane have been carried out. In these free energy diffusivity were obtained as function its position within membrane. These utilized to calculate permeability through Simulations reveal that decreases passes from aqueous phase, head group layer hydrophobic core This decrease is not due interactions but rather stronger van der Waals (dispersion) between compared those (bulk) water. It was found there no barrier for phase combination strong partitioning lipidic membrane, this "barrierless" penetration results an astonishingly large greater than observed any other known penetrant. When strength dispersion surroundings reduced simulations, thereby emulating nanometer sized particle, emerges, indicating membranes result surrounding medium.