Self-assembling cyclic peptide nanotubes are widely investigated in many scientific fields due to many of their properties; controllable sizes, stable, and simple formation. In this research, the cyclic peptide nanotubes are modelled as the carriers to interact with a drug molecule. On employing the Lennard-Jones function and the continuous approximation, the energy value of the system can be evaluated. The main outcome of this research is a mathematical expression describing the relation of energy, radii of drug and peptide and the spacing between peptide units. We find that the drug is most stable when it is in the spacing between subunits of the peptide nanotubes. We also consider the energy behaviour of an offset drug inside three different sizes of the cyclic peptide nanotubes. We predict that the drug can be encapsulated inside the peptide nanotube when the difference of their radii is around 3 Å.

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阿霉素与肽纳米管相互作用的能量行为

自组装环肽纳米管由于其许多特性而在许多科学领域得到广泛研究。尺寸可控，稳定，成型简单。在这项研究中，环肽纳米管被建模为与药物分子相互作用的载体。通过使用 Lennard-Jones 函数和连续逼近，可以评估系统的能量值。这项研究的主要成果是描述能量、药物和肽的半径以及肽单元之间的间距的关系的数学表达式。我们发现，当药物处于肽纳米管亚基之间的间距时，药物最稳定。我们还考虑了三种不同尺寸的环肽纳米管内抵消药物的能量行为。