Pentameric ligand-gated ion channels: Insights from computation

Reza Salari, Sruthi Murlidaran, Grace Brannigan

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Pentameric ligand-gated ion channels (pLGICs) conduct upon the binding of an agonist and are fundamental to neurotransmission. New insights into the complex mechanisms underlying pLGIC gating, ion selectivity and modulation have recently been gained via a series of crystal structures in prokaryotes and Caenorhabditis elegans, as well as computational studies relying on these structures. Here, we review contributions from a variety of computational approaches, including normal-mode analysis, automated docking and fully atomistic molecular dynamics simulation. Examples from our own research, particularly concerning interactions with general anaesthetics and lipids, are used to illustrate predictive results complementary to crystallographic studies.

Original languageEnglish (US)
Pages (from-to)821-829
Number of pages9
JournalMolecular Simulation
Issue number10-11
StatePublished - 2014

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics


  • Cys-loop receptor
  • molecular dynamics simulation
  • neurotransmitter receptor

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