Nanomechanics Group, School of Mathematics and Applied Statistics, University of Wollongong, NSW 2522, Australia.
Nanotechnology. 2011 Nov 4;22(44):445707. doi: 10.1088/0957-4484/22/44/445707. Epub 2011 Oct 7.
We investigate the van der Waals interaction of D,L-Ala cyclopeptide nanotubes and various ions, ion-water clusters and C(60) fullerenes, using the Lennard-Jones potential and a continuum approach which assumes that the atoms are smeared over the peptide nanotube providing an average atomic density. Our results predict that Li(+), Na(+), Rb(+) and Cl(-) ions and ion-water clusters are accepted into peptide nanotubes of 8.5 Å internal diameter whereas the C(60) molecule is rejected. The model indicates that the C(60) molecule is accepted into peptide nanotubes of 13 Å internal diameter, suggesting that the interaction energy depends on the size of the molecule and the internal diameter of the peptide nanotube. This result may be useful for the design of peptide nanotubes for drug delivery applications. Further, we also find that the ions prefer a position inside the peptide ring where the energy is minimum. In contrast, Li(+)-water clusters prefer to be in the space between each peptide ring.
我们使用 Lennard-Jones 势能和连续体方法研究了 D,L-Ala 环肽纳米管与各种离子、离子-水团簇和 C(60)富勒烯的范德华相互作用，该方法假设原子在肽纳米管上扩散，提供平均原子密度。我们的结果表明，Li(+)、Na(+)、Rb(+)和 Cl(-)离子和离子-水团簇可以被 8.5 Å 内径的肽纳米管接受，而 C(60)分子则被排斥。该模型表明，C(60)分子可以被 13 Å 内径的肽纳米管接受，这表明相互作用能取决于分子的大小和肽纳米管的内径。这一结果可能有助于设计用于药物输送的肽纳米管。此外，我们还发现，离子更喜欢处于能量最小的肽环内部的位置。相比之下，Li(+)-水团簇更喜欢存在于每个肽环之间的空间中。
