NDLI: Nanoscale carbon particles and the stability of lipid bilayers

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Nanoscale carbon particles and the stability of lipid bilayers

Content Provider	Royal Society of Chemistry (RSC)
Author	Jusufi, Arben Shinoda, Wataru Klein, Michael L. DeVane, Russell H.
Copyright Year	2011
Abstract	The transfer of various nano-scale fullerenes into lipid bilayers has been studied using all-atom (AA) and coarse-grained (CG) molecular dynamics (MD) simulations. The free energy change, when C60, C180, and C540 fullerenes are transferred from water to the interior of a lipid [dioleoylphosphatidylcholine (DOPC)] bilayer, has been calculated. Upon entering the lipid bilayer, the largest (2.4 nm diameter) fullerene causes local distortions in the bilayer surface, which were previously observed in carbon nanotube simulations. These local distortions, however, do not lead to any free energy barriers to bilayer entry. The free energy profiles confirm spontaneous absorption of all three fullerenes. Qualitative agreement was observed when comparing fullerene partitioning in water/bilayer systems to water–hexane systems. In contrast to these nonspecific single fullerene properties, extensive CG-MD simulations of fullerene rich lipid bilayers reveal substantial impact of fullerene-size on the bilayer stability. While previous CG-MD simulations indicated that bilayer bound C60 aggregates have little effect on the bilayer structure, the present MD simulations indicate that C540 aggregation has drastic effects. Specifically, the observed destabilization likely has implications for understanding the cytotoxic mechanisms of nano-carbon particles upon uptake by biological cells.
Starting Page	1139
Ending Page	1146
Page Count	8
File Format	HTM / HTML PDF
ISSN	1744683X
Volume Number	7
Issue Number	3
Journal	Soft Matter
DOI	10.1039/c0sm00963f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Carbon nanotube Molecular dynamics Lipid bilayer Cytotoxicity Buckminsterfullerene Lipid Thermodynamic free energy
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics

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