High-temperature molecular dynamics simulation of lipid membrane bilayers

9 10 In this work we investigated the molecular dynamics of palmitoyl-oleoyl-phosphatidylcholine 11 and palmitoyl-oleoyl-phosphatidylethanolamine membrane bilayers enforced by single-wall 12 carbon nanotube using classical molecular dynamics simulation. We have considered that an 13 insertion of a single-wall carbon nanotube in the center of lipid membrane “strengthens” ambient 14 lipids and prevents whole system from further destabilization caused by high temperature. We 15 implemented root mean square deviation analysis of simulated structures from their initial states 16 to emphasize the molecular dynamics behavior of these structures during 1000 ps simulation 17 time at different temperature parameters. The data suggest that intercalated carbon nanotube has 18 an impact on the membrane stabilization dynamics. On the other hand, different lipid membranes 19 may have dissimilarities probably due to the different abilities to create a bridge formation 20 between the adherent lipid molecules. The results derived from this work may be of importance 21 in developing stable nanosystems for construction of novel biomaterials and delivery of various 22 biomolecules in fields of biosensors, biomatherials, and biophysics. 23 24