Interaction of fullerene chains and a lipid membrane via computer simulations

Abstract

Coarse-grained molecular dynamics simulations were applied to investigate the interaction of fullerene polymers with a lipid membrane. It was found that the average center-of-mass distance between the polymer and membrane becomes larger with an increase of functionalization degree of the fullerene polymer. Free energy calculation shows the functionalization is energetically helpful to the adsorption of polymers on the membrane. For polymers with functionalized fullerenes, we found that the penetration of hydrophobic part into the lipid bilayer is realized by the thermally activated turnover of polymers.