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Published in:
2006 | OriginalPaper | Chapter
MOLECULAR DYNAMICS OF CARBON NANOTUBE-POLYPEPTIDE COMPLEXES AT THE BIOMEMBRANE-WATER INTERFACE
Authors : KONSTANTIN V. SHAITAN, YEGOR V. TOURLEIGH, DMITRIY N. GOLIK
Published in: Carbon Nanotubes
Publisher: Springer Netherlands
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Molecular dynamics simulation of a system consisting of a hydrated lipid bilayer, a nanotube with a cap at one end, and a polypeptide to be pushed through the membrane is reported. This construction is considered to be a delivery vehicle (nanosyringe) which drives the peptide to the membrane surface. Tuning the nanotube (by adding functional groups) one may achieve the selectivity of the nanotube landing area on the cellular membrane. The pressure expulsing the peptide could arise as a result of a chemical reaction that makes the reaction mixture volume increase in the nanotube. As an analogue of the explosive component, blowing Van der Waals spheres are proposed. Different regimes of the penetration are simulated.