The interaction of C60 and its derivatives with a lipid bilayer via molecular dynamics simulations

01 March 2009

Robert S G D'Rozario, Chze Ling Wee, E Jayne Wallace and Mark S P Sansom

Nanotechnology 20 115102 DOI: 10.1088/0957-4484/20/11/115102

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Coarse-grained molecular dynamics simulations have been used to explore the interactions of C60 and its derivatives with lipid bilayers. Pristine C60 partitions into the bilayer core, whilst C60(OH)20 experiences a central energetic barrier to permeation across the bilayer. For intermediate levels of derivatization, e.g. C60(OH)10, this central barrier is smaller and there is an energetic well at the bilayer/water interface, thus promoting entry into cells via bilayer permeation whilst maintaining solubility in water.