Cyclic peptide nanotubes (CPNTs) are potential candidates for drug delivery, separation and recovery technologies, as well as self-assembling nanomaterials. In this study, we investigated the L-ascorbic acid transport behaviour through two CPNTs using computational studies, including quantum calculations, molecular docking and steered molecular dynamics (SMD) simulations. Two cyclic peptide nanotubes 8 × [L-Gln-(D-Leu-L-Trp) 4-D-Leu-] (QLWL) and 8 × [(D-Ala-L-Ala) 5] (AA), embedded in a fully hydrated membrane composed of DPPC/POPC/POPS/cholesterol, were considered. Our findings from SMD simulations revealed that ascorbic acid moves differently in AA nanotube compared to QLWL nanotube. The analysis of the number of hydrogen bonds shows that the hydrogen atoms of ascorbic acid hydroxyl groups form more hydrogen bonds compared to oxygen atoms with water molecules and the CPNTs. This result was supported using the calculations of radial distribution functions of various atoms of the ascorbic acid near the oxygen atom of water molecules and carbonyl groups of the CPNTs during the transport pathway in the lumen of each CPNTs. Entropy calculations show that the configurational entropy of ascorbic acid in the transport pathway is not monotonous, and it changes due to variable behaviour when the molecule moves throughout CPNTs. The interactions that the nanotubes form with their environment play an important role in the binding energy of ascorbic acid with each of the peptide ring that the binding energy value is significant for each of the peptide rings with ascorbic acid. These informations can be useful to future applications and studies in the field of nanoscience and nanotechnology, such as drug delivery and nanosensors.