Molecular Dynamics of Membrane-Spanning DNA Channels: Conductance Mechanism, Electro-Osmotic Transport, and Mechanical Gating

Jejoong Yoo, Aleksei Aksimentiev

Research output: Contribution to journalArticlepeer-review

Abstract

DNA self-assembly has emerged as a new paradigm for design of biomimetic membrane channels. Several experimental groups have already demonstrated assembly and insertion of DNA channels into lipid bilayer membranes; however, the structure of the channels and their conductance mechanism have remained undetermined. Here, we report the results of molecular dynamics simulations that characterized the biophysical properties of the DNA membrane channels with atomic precision. We show that, while overall remaining stable, the local structure of the channels undergoes considerable fluctuations, departing from the idealized design. The transmembrane ionic current flows both through the central pore of the channel as well as along the DNA walls and through the gaps in the DNA structure. Surprisingly, we find that the conductance of DNA channels depend on the membrane tension, making them potentially suitable for force-sensing applications. Finally, we show that electro-osmosis governs the transport of druglike molecules through the DNA channels.

Original languageEnglish (US)
Pages (from-to)4680-4687
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume6
Issue number23
DOIs
StatePublished - Dec 3 2015

Keywords

  • DNA nanotechnology
  • electro-osmosis
  • ionic current
  • mechano-sensitive channels
  • molecular dynamics
  • nanopore

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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