MOLECULAR DYNAMICS SIMULATION OF POPC AND POPE LIPID MEMBRANE BILAYERS ENFORCED BY AN INTERCALATED SINGLE-WALL CARBON NANOTUBE
Abstract
Using classical all-atom molecular dynamics simulation, we investigated the molecular dynamics of palmitoyloleoylphosphatidylcholine and palmitoyloleoylphosphatidylethanolamine membrane bilayers enforced by a single-wall carbon nanotube. We postulated that an insertion of a single-wall carbon nanotube in the center of lipid membrane "strengthens" ambient lipids and prevents the whole system from further destabilization by high temperatures. We implemented root mean square deviation and root mean square fluctuation analyses of simulated structures from their initial states in order to emphasize the molecular dynamics behavior of these structures during 1000 ps simulation time at different temperatures. The data suggest that an intercalated carbon nanotube restrains the conformational freedom of adjacent lipids and hence has an impact on the membrane stabilization dynamics. On the other hand, different lipid membranes may have dissimilarities due to the differing abilities to create a bridge formation between the adherent lipid molecules. The results derived from this work may be of importance in developing stable nanosystems for construction of novel biomaterials and delivery of various biomolecules in the fields of biosensors, biomaterials, and biophysics.
