| Summary: | Carbon nanotubes (CNTs) are extensively adopted in the applications of biotechnology and biomedicine. Their interactions with cell membranes are of great importance for understanding the toxicity of CNTs and the application of drug delivery. In this paper, we use atomic molecular dynamics simulations to study the permeation and orientation of pristine and functionalized CNTs in a lipid bilayer. Pristine CNT (PCNT) can readily permeate into the membrane and reside in the hydrophobic region without specific orientation. The insertion of PCNTs into the lipid bilayer is robust and independent on the lengths of PCNTs. Due to the presence of hydroxyl groups on both ends of the functionalized CNT (FCNT), FCNT prefers to stand upright in the lipid bilayer center. Compared with PCNT, FCNT is more suitable to be a bridge connecting the inner and outer lipid membrane. The inserted CNTs have no distinct effects on membrane structure. However, they may block the ion channels. In addition, preliminary explorations on the transport properties of CNTs show that the small hydrophobic molecule carbon dioxide can enter both PCNT and FCNT hollow channels. However, hydrophilic molecule urea is prone to penetrate the PCNT but finds it difficult to enter the FCNT. These results may provide new insights into the internalization of CNT in the lipid membrane and the transport properties of CNTs when embedded therein.
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