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Title: Instability of C60 fullerene interacting with lipid bilayer
Authors: Duangkamon Baowan
Barry J. Cox
James M. Hill
Mahidol University
South Carolina Commission on Higher Education
University of Adelaide
Keywords: Chemical Engineering;Chemistry;Computer Science
Issue Date: 1-Feb-2012
Citation: Journal of Molecular Modeling. Vol.18, No.2 (2012), 549-557
Abstract: Due to the large number of possible applications of nanoparticles in cosmetic and medical products, the possible hazards of nanoparticles in the human body are a major concern. A worst-case scenario is that nanoparticles might cause health issues such as skin damage or even induce cancer. As a first step to study the toxicity of nanoparticles, we investigate the energy behaviour of a C 60 fullerene interacting with a lipid bilayer. Using the 6-12 Lennard-Jones potential function and the continuous approximation, the equilibrium spacing between the two layers of a bilayer is predicted to be 3.36 Å. On assuming that there is a circular hole in the lipid bilayer, a relation for the molecular interaction energy is determined, involving the circular radius b of the hole and the perpendicular distance Z of the spherical fullerene from the hole. A graph of the minimum energy location Z min verses the hole radius b shows that a C 60 fullerene first penetrates through a lipid bilayer when b > 6.81 Å, and shows a simple circular relation Z 2 min + b 2 = 6:812 for Z min positive and b≤6.81 Å. For b > 6.81, the fullerene relocates from the surface of the bilayer to the interior, and as the hole radius increases further it moves to the centre of the bilayer and remains there for increasing hole radii. Accordingly, our modelling indicates that at least for the system with no external forces, the C 60 fullerene will not penetrate through the lipid bilayer but rather remains encased between the two layers at the mid-plane location. © Springer-Verlag 2011.
ISSN: 09485023
Appears in Collections:Scopus 2011-2015

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