A molecular dynamics simulation study of C60 fullerenes inside a dimyristoylphosphatidylcholine lipid bilayer. 2007

Liwei Li, and Hemali Davande, and Dmitry Bedrov, and Grant D Smith
Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA.

We have carried out atomistic molecular dynamics simulations of C60 fullerenes inside a dimyristoylphosphatidylcholine lipid bilayer and an alkane melt. Simulations reveal that the preferred position of a single C60 fullerene is about 6-7 A off of the center plane, allowing the fullerene to take advantage of strong dispersion interactions with denser regions of the bilayer. Further displacement (>8 A) of the fullerene away from the center plane results in a rapid increase in free energy likely due to distortion of the lipid head group layer. The effective interaction between fullerenes (direct interaction plus environment (bilayer)-induced interaction), measured as the potential of mean force (POMF) between two fullerenes as a function of their separation, was found to be significantly less attractive in the lipid bilayer than in an alkane melt of the same molecular weight as the lipid tails. Only part of this difference can be accounted for by the more favorable interaction of the fullerene with the relatively denser bilayer. Additionally, our POMF studies indicate that the bilayer is less able to accommodate the larger aggregated fullerene pair than isolated single fullerenes, again likely due to distortion of the bilayer structure. The implications of these effects on aggregation of fullerenes within lipid bilayer are considered.

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
D004134 Dimyristoylphosphatidylcholine A synthetic phospholipid used in liposomes and lipid bilayers for the study of biological membranes. Dimyristoyllecithin,1,2-Dimyristoyl-glycero-3-phosphorylcholine,1,2-Ditetradecanoyl-glycero-3-phosphocholine,1,2-Ditetradecyl-glycero-3-phosphocholine,DMCP,DMPC,1,2 Dimyristoyl glycero 3 phosphorylcholine,1,2 Ditetradecanoyl glycero 3 phosphocholine,1,2 Ditetradecyl glycero 3 phosphocholine
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

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