ci8b00193_si_001.pdf (1.28 MB)
Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes
journal contribution
posted on 2018-06-01, 00:00 authored by Myungshim Kang, Kaushik Chakraborty, Sharon M. LoverdeWe
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.