Abstract
The nicotinic acetylcholine receptor (nAChR) that mediates fast intercellular communication in response to neurotransmitters is a paradigm of ligand-gated ion channels. Molecular dynamics (MD) simulations are valuable in understanding membrane protein function at atomic level, providing useful clues for further experimental/theoretical studies. In this brief review, recent progress in MD simulations of the nAChR has been illustrated, mainly focusing on the latest simulation of the whole transmembrane domain of the receptor. On the basis of MD simulations, asymmetrical and asynchronous motions of five subunits were observed both in the ligand binding and transmembrane domains; a closed-toopen conformational shift of the gate was captured in different simulation systems; the contributions from the lipid molecules and other transmembrane segments rather than M2 to the gate switch as well as the conformational change of the whole channel were assessed; the dynamic behavior and related physical/chemical properties of the water molecules and cations within the ion channel were examined; and an experimentally comparable single-channel conductance and ion selectivity were obtained.
Keywords: GABA receptors, molecular dynamics (MD) simulation, M1-M3 segments, mutagenesis, Neuronal-type pentamer nAChRs
Current Protein & Peptide Science
Title: Molecular Dynamics of Nicotinic Acetylcholine Receptor Correlating Biological Functions
Volume: 7 Issue: 3
Author(s): Yechun Xu, Xiaomin Luo, Jianhua Shen, Weiliang Zhu, Kaixian Chen and Hualiang Jiang
Affiliation:
Keywords: GABA receptors, molecular dynamics (MD) simulation, M1-M3 segments, mutagenesis, Neuronal-type pentamer nAChRs
Abstract: The nicotinic acetylcholine receptor (nAChR) that mediates fast intercellular communication in response to neurotransmitters is a paradigm of ligand-gated ion channels. Molecular dynamics (MD) simulations are valuable in understanding membrane protein function at atomic level, providing useful clues for further experimental/theoretical studies. In this brief review, recent progress in MD simulations of the nAChR has been illustrated, mainly focusing on the latest simulation of the whole transmembrane domain of the receptor. On the basis of MD simulations, asymmetrical and asynchronous motions of five subunits were observed both in the ligand binding and transmembrane domains; a closed-toopen conformational shift of the gate was captured in different simulation systems; the contributions from the lipid molecules and other transmembrane segments rather than M2 to the gate switch as well as the conformational change of the whole channel were assessed; the dynamic behavior and related physical/chemical properties of the water molecules and cations within the ion channel were examined; and an experimentally comparable single-channel conductance and ion selectivity were obtained.
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Cite this article as:
Xu Yechun, Luo Xiaomin, Shen Jianhua, Zhu Weiliang, Chen Kaixian and Jiang Hualiang, Molecular Dynamics of Nicotinic Acetylcholine Receptor Correlating Biological Functions, Current Protein & Peptide Science 2006; 7 (3) . https://dx.doi.org/10.2174/138920306777452321
DOI https://dx.doi.org/10.2174/138920306777452321 |
Print ISSN 1389-2037 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5550 |
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