Nanotech 2010

Modeling the Interactions between Amphiphilic Nanotubes and Lipid Bilayers (invited speaker)

A.C. Balazs, M. Dutt, O. Kuksenok, S.R. Little
University of Pittsburgh, US

Keywords: modeling, molecular interactions, amphiphilic nanotube, lipid bilayer


Using computational modeling, we investigate the interactions between a lipid bilayer and nanotubes, which are decorated with hydrophilic ligands. To simulate this system, we use the Dissipative Particle Dynamics (DPD) method, which is a coarse-grained molecular dynamics (MD) approach that captures the hydrodynamic behavior of complex fluids while retaining essential information about the structural properties of the system’s components. Via this method, we begin with a stable lipid bilayer membrane immersed in a hydrophilic solvent, and introduce the nanotubes into the surrounding solution. The energetically unfavorable interaction between the solvent and the hydrophobic segment of the tube drives these nanotubes to penetrate the membrane, with the hydrophobic stalk being buried within the bilayer’s hydrophobic domain. Through these simulations, we isolate conditions that promote the insertion of the tubes into the membrane. Ultimately, these embedded nanotubes could be used to regulate the passage of molecules through synthetic membranes.
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