Nanoscopic Characterization of DNA within Hydrophobic Pores: Thermodynamics and Kinetics

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Abstract

The energetic and transport properties of a double-stranded DNA dodecamer encapsulated in hydrophobic carbon nanotubes are probed employing two limiting nanotube diameters, D=4 nm and D=3 nm, corresponding to (51,0) and (40,0) zig-zag topologies, respectively. It is observed that the thermodynamically spontaneous encapsulation in the 4 nm nanopore (Delta G approximate to -40 kJ/mol) is annihilated when the solid diameter narrows down to 3 nm, and that the confined DNA termini directly contact the hydrophobic walls with no solvent slab in-between. During the initial moments after confinement (t = 30.8 m/s, twice the observed velocity for a single-stranded three nucleotide DNA encapsulated in comparable armchair geometries (<v > = 16.7 m/s, D=1.36-1.89 nm). Because precise physiological conditions (310 K and [NaCl] = 134 mM) are employed throughout, the present study establishes a landmark for the development of next generation in vivo drug delivery technologies based on carbon nanotubes as encapsulation agents. (C) 2015 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)41-47
Number of pages7
JournalBiochemical Engineering Journal
Volume104
Issue numberSI
DOIs
Publication statusPublished - 2015
Event12th International Chemical and Biological Engineering Conference - Porto, Portugal
Duration: 10 Sep 201412 Sep 2014

Keywords

  • DNA
  • Carbon nanotubes
  • Thermodynamics
  • Diffusion
  • Modelling
  • Biophysical chemistry
  • WALLED CARBON NANOTUBES
  • PARTICLE MESH EWALD
  • MOLECULAR-DYNAMICS
  • STRANDED-DNA
  • B-DNA
  • SIMULATION
  • TRANSPORT
  • ADSORPTION
  • DIFFUSION
  • ETHYLENE

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