Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes
journal contributionposted on 01.06.2018 by Myungshim Kang, Kaushik Chakraborty, Sharon M. Loverde
Any type of content formally published in an academic journal, usually following a peer-review process.
We report here on long-time all-atomistic molecular dynamics simulations of functional supramolecular nanotubes composed by the self-assembly of peptide-drug amphiphiles (DAs). These DAs have been shown to possess an inherently high drug loading of the hydrophobic anticancer drug camptothecin. We probe the self-assembly mechanism from random with ∼0.4 μs molecular dynamics simulations. Furthermore, we also computationally characterize the interfacial structure, directionality of π–π stacking, and water dynamics within several peptide-drug nanotubes with diameters consistent with the reported experimental nanotube diameter. Insight gained should inform the future design of these novel anticancer drug delivery systems.