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Understanding the interaction between a carbon nanotube and biological macromolecules such as lipid bilayers is important for the design and development of nanovectors for gene and drug delivery. The forces of penetration and the free energies of rupture of lipid bilayers during nanotube penetration were studied using nonequilibrium, all-atom molecular dynamics simulations for pure POPC and POPC/cholesterol bilayers. The presence of cholesterol did not alter the magnitude of the rupture force and minimally increased the estimated free energy of rupture. However, the ability of the nanotube to disrupt the membrane leading to membrane poration increased with increasing cholesterol content

Interactions of Carbon Nanotube with Lipid Bilayer Membranes