Induced with cationic porphyrin, aggregation of carbon nanotubeoligonucleotide: temperature effect on hybrid stability
Keywords:
oligonucleotide, carbon nanotub, porphyrin, π-stacking interaction, molecular dynamicAbstract
Being controlled, aggregation of carbon nanotubes covered with single stranded DNA permits to prepare isolated nanotubes of high density in water suspension and promotes their integration into multifunctional structures and devices. System consisting of two (10,0) nanotubes wrapped with (rC)30 and connected with 4 molecules of cationic porphyrin TMPyP4 was simulated by molecular dynamics during 30 ns (at 300 K). All this time the aggregate studied was stable in water medium. The increase of the system temperature to 373 K and the following simulation during 10 ns do not result in decomposition of the aggregate of two nanotubes. It was revealed that new contacts appear, intensifying the binding of tubes both due to the polymer displacement from the tube to the neighbor one as well as due to two oligomer binding through dimmer/trimer stacking of cytosines and hydrogen-bound dimer of cytosines belonging to two (rC)30. It should be noted that porphyrins placed on the tube surface between two pitches strengthen the oligomer on the tube and restrain its slide from the nanotube.
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