Function of the acetylcholine receptor at the atomic scale

Hai Long Wang, Steven M. Sine

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The three fundamental steps underlying ion channel function comprise sensing of the stimulus, transduction of the stimulus into a change in conductance state and selection of particular ions for translocation. Recent work from our laboratory implemented a variety of molecular simulation methods to study all three steps. First we use all-atom molecular dynamics simulation to follow trajectories of single ions along the ion translocation pathway, and so reveal structural and dynamic counterparts of ion selectivity and translocation processes. Second we use an accelerated simulation algorithm to mimic the stimulus, and then examine the resulting structural changes in the ion translocation pathway. Third we used a coarse-grained ion channel simulator to determine whether the altered pore was selectively permeable to cations. The overall findings highlight the power of computational methods to reveal atomic scale aspects of ion channel function, as well as to generate hypotheses amenable to experimental testing. Continued advances in computational speed and analysis methods hold the promise to paint an increasingly vivid picture of the functioning of ion channels at the atomic scale.

Original languageEnglish (US)
Pages (from-to)2538-2542
Number of pages5
JournalJournal of Computational and Theoretical Nanoscience
Issue number12
StatePublished - Dec 1 2010


  • Channel activation mechanism
  • Computational simulation
  • Ligand-gated channel

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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