ArticleThe journal of physical chemistry. B2021
Molecular Simulations of Hydrophobic Gating of Pentameric Ligand Gated Ion Channels: Insights into Water and Ions.
Article in The journal of physical chemistry. B, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Legget-Garg inequality for a quantum model of ion channels.Scientific reports · 2026Article
- Structural and functional characterization of Caenorhabditis elegans cyclic GMP-activated channel TAX-4 via molecular dynamics simulations.European biophysics journal : EBJ · 2026Article
- Structural basis for domain coupling in heteromeric glycine receptors revealed by an atypical allosteric agonist.Science advances · 2026Article
- Quantum Mechanical Mechanisms in the Therapeutic Effects of Spinal Cord Stimulation to Treat Chronic Neuropathic Pain: A Quantum Computational Model.Journal of pain research · 2026Article
- Dynamics and Interplay of the Binding Pockets in the Glycine Receptor.Journal of chemical information and modeling · 2025Article
- Hydrophobic gating in bundle-crossing ion channels: a case study of TRPV4.Communications biology · 2023Article
- Central cavity dehydration as a gating mechanism of potassium channels.Nature communications · 2023Article
- Molecular dynamics study of ClCellular and molecular life sciences : CMLS · 2023Article
- General anesthetic binding mode via hydration with weak affinity and molecular discrimination: General anesthetic dissolution in interfacial water of the common binding site of GABABiophysics and physicobiology · 2023Article
- Structural basis for cannabinoid-induced potentiation of alpha1-glycine receptors in lipid nanodiscs.Nature communications · 2022Article
- β subunits of GABACommunications biology · 2022Article
- Influence of effective polarization on ion and water interactions within a biomimetic nanopore.Biophysical journal · 2022Article
- Quantum Mechanical Aspects in the Pathophysiology of Neuropathic Pain.Brain sciences · 2022Article
- Article
- The Quantum Tunneling of Ions Model Can Explain the Pathophysiology of Tinnitus.Brain sciences · 2022Article
- MgeLife · 2022Article
- The conformational plasticity of the selectivity filter methionines controls the in-cell Cu(I) uptake through the CTR1 transporter.QRB discovery · 2022Article
- Computational methods and theory for ion channel research.Advances in physics: X · 2022Article
- Dynorphin A induces membrane permeabilization by formation of proteolipidic pores. Insights from electrophysiology and computational simulations.Computational and structural biotechnology journal · 2022Article
- Article
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5 authors.
Funding
Abstract
Ion channels are proteins which form gated nanopores in biological membranes. Many channels exhibit hydrophobic gating, whereby functional closure of a pore occurs by local dewetting. The pentameric ligand gated ion channels (pLGICs) provide a biologically important example of hydrophobic gating. Molecular simulation studies comparing additive vs polarizable models indicate predictions of hydrophobic gating are robust to the model employed. However, polarizable models suggest favorable interactions of hydrophobic pore-lining regions with chloride ions, of relevance to both synthetic carriers and channel proteins. Electrowetting of a closed pLGIC hydrophobic gate requires too high a voltage to occur physiologically but may inform designs for switchable nanopores. Global analysis of ∼200 channels yields a simple heuristic for structure-based prediction of (closed) hydrophobic gates. Simulation-based analysis is shown to provide an aid to interpretation of functional states of new channel structures. These studies indicate the importance of understanding the behavior of water and ions within the nanoconfined environment presented by ion channels.
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