Fullerenes and PEO-modified Fullerenes: A Molecular Dynamics Simulation Study of Self-Association in Aqueous Solution and Interaction with Lipid Bilayers

Grant D. Smith, Department of Materials Science and Engineering, University of Utah

I will discuss our recent molecular dynamics (MD) simulation studies of the aggregation of C₆₀ fullerenes and PEO-grafted C₆₀ fullerenes in water. Our simulations reveal that the nature of C₆₀ interaction with water is surprising (at least to us) as is the water-mediated interaction between PEO-grafted C₆₀ fullerenes, resulting in the formation of an interesting and rich array of self-assembled structures. I will also discuss results of simulation studies of the interaction of C₆₀ fullerenes with a cell membrane represented as a simple lipid bilayer.

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