Computational study of the transmembrane domain of the acetylcholine receptor

Chen Song, Ben Corry

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


The nicotinic acetylcholine receptor (nAChR) is a ligand-gated ion channel protein whose transmembrane domain (TM-domain) is believed to be responsible for channel gating via a hydrophobic effect. In this work, we perform molecular dynamics and Brownian dynamics simulations to investigate the effect of transmembrane potential on the conformation and water occupancy of TM-domain, and the resulting ion permeation events. The results show that the behavior of the hydrophobic gate is voltage-dependent. Large hyperpolarized membrane potential can change the conformation of TM-domain and water occupancy in this region, which may enable ion conduction. An electrostatic gating mechanism is also proposed from our simulations, which seems to play a role in addition to the well-known hydrophobic effect.
Original languageEnglish
Pages (from-to)961-970
JournalEuropean Biophysics Journal
Issue number7
Publication statusPublished - 2009


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