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.

中文翻译：

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五聚体配体门控离子通道：来自计算的见解

五聚体配体门控离子通道 (pLGIC) 根据激动剂的结合进行传导，是神经传递的基础。最近通过原核生物和秀丽隐杆线虫中的一系列晶体结构以及依赖这些结构的计算研究获得了对 pLGIC 门控、离子选择性和调制的复杂机制的新见解。在这里，我们回顾了各种计算方法的贡献，包括正常模式分析、自动对接和完全原子分子动力学模拟。我们自己研究中的例子，特别是关于与全身麻醉剂和脂质的相互作用，用于说明与晶体学研究互补的预测结果。