ArticleProceedings of the National Academy of Sciences of the United States of America2010
Pore opening and closing of a pentameric ligand-gated ion channel.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 94 papers.
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Who cites it
94 citing papers in PubMed.
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- A release of local subunit conformational heterogeneity underlies gating in a muscle nicotinic acetylcholine receptor.Nature communications · 2024Article
- Atomic structure of the open SARS-CoV-2 E viroporin.Science advances · 2023Article
- A multiscale predictive digital twin for neurocardiac modulation.The Journal of physiology · 2023Article
- When is a hydrophobic gate not a hydrophobic gate?The Journal of general physiology · 2022Article
- Using Metadynamics To Explore the Free Energy of Dewetting in Biologically Relevant Nanopores.The journal of physical chemistry. B · 2022Article
- A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls.Journal of chemical theory and computation · 2022Article
- Exploring the Conformational Impact of Glycine Receptor TM1-2 Mutations Through Coarse-Grained Analysis and Atomistic Simulations.Frontiers in molecular biosciences · 2022Article
- Computational methods and theory for ion channel research.Advances in physics: X · 2022Article
- Markov state models of proton- and pore-dependent activation in a pentameric ligand-gated ion channel.eLife · 2021Article
- String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor.The journal of physical chemistry. A · 2021Article
- Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions.The journal of physical chemistry. B · 2021Article
- Water Dynamics in a Peptide-appended Pillar[5]arene Artificial Channel in Lipid and Biomimetic Membranes.Frontiers in chemistry · 2021Article
- Prediction of LncRNA-encoded small peptides in glioma and oligomer channel functional analysis using in silico approaches.PloS one · 2021Article
- Thermodynamics and Kinetics of Ion Permeation in Wild-Type and Mutated Open Active Conformation of the Human α7 Nicotinic Receptor.Journal of chemical information and modeling · 2020Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Hydrophobic dewetting in gating and regulation of transmembrane protein ion channels.The Journal of chemical physics · 2020Review
- Electric Field Induced Wetting of a Hydrophobic Gate in a Model Nanopore Based on the 5-HTACS nano · 2020Article
- Induced Polarization in Molecular Dynamics Simulations of the 5-HTJournal of the American Chemical Society · 2020Article
34 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors.
Funding
Abstract
Nerve signaling in humans and chemical sensing in bacteria both rely on the controlled opening and closing of the ion-conducting pore in pentameric ligand-gated ion channels. With the help of a multiscale simulation approach that combines mixed elastic network model calculations with molecular dynamics simulations, we study the opening and closing of the pore in Gloeobacter violaceus channel GLIC at atomic resolution. In our simulations of the GLIC transmembrane domain, we first verify that the two endpoints of the transition are open and closed to sodium ion conduction, respectively. We then show that a two-stage tilting of the pore-lining helices induces cooperative drying and iris-like closing of the channel pore. From the free energy profile of the gating transition and from unrestrained simulations, we conclude that the pore of the isolated GLIC transmembrane domain closes spontaneously. The mechanical work of opening the pore is performed primarily on the M2-M3 loop. Strong interactions of this short and conserved loop with the extracellular domain are therefore crucial to couple ligand binding to channel opening.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.