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Type: Journal article
Title: Instability of C(60) fullerene interacting with lipid bilayer
Author: Baowan, D.
Cox, B.
Hill, J.
Citation: Journal of Molecular Modeling, 2012; 18(2):549-557
Publisher: Springer
Issue Date: 2012
ISSN: 1610-2940
Statement of
Duangkamon Baowan, Barry J. Cox and James M. Hill
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 C60 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 C60 fullerene first penetrates through a lipid bilayer when b > 6.81 Å, and shows a simple circular relation Z2min+b2=6 812for 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 C60 fullerene will not penetrate through the lipid bilayer but rather remains encased between the two layers at the mid-plane location.
Keywords: Fullerenes
Interaction energy
Lennard-Jones potential
Lipid bilayer
Rights: Copyright Springer-Verlag 2011
DOI: 10.1007/s00894-011-1086-4
Grant ID: ARC
Appears in Collections:Aurora harvest 5
Mathematical Sciences publications

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