ArticleProceedings of the National Academy of Sciences of the United States of America2013
Molecular dynamics of ion transport through the open conformation of a bacterial voltage-gated sodium channel.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 88 papers.
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88 citing papers in PubMed, 175 citations in OpenAlex.
- Structure-function analysis of the lithium-ion selectivity of the voltage-gated sodium channel.The Journal of general physiology · 2026Article
- Selectivity Filter Dynamics Define Ion Conductance and Selectivity Differences in CNG and HCN Channels.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Atomistic mechanism of non-selective cation permeation in cyclic nucleotide-gated CNGA1 ion channel by molecular dynamics simulations.Communications biology · 2025Article
- Deciphering CaProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Structural Insights Into the Opening Mechanism of C1C2 Channelrhodopsin.Journal of the American Chemical Society · 2025Article
- Role of Hydration and Amino Acid Interactions on the Ion Permeation Mechanism in the hNaBiochemistry · 2025Article
- Elucidating Antibiotic Permeation through theJournal of chemical information and modeling · 2024Article
- The chemistry of electrical signaling in sodium channels from bacteria and beyond.Cell chemical biology · 2024Review
- pH-induced conformational changes in the selectivity filter of a potassium channel lead to alterations in its selectivity and permeation properties.Frontiers in pharmacology · 2024Article
- Modulation of Pore Opening of Eukaryotic Sodium Channels by π-Helices in S6.The journal of physical chemistry letters · 2023Article
- Ion channel selectivity through ion-modulated changes of selectivity filter pProceedings of the National Academy of Sciences of the United States of America · 2023Article
- Molecular Dynamics Simulations of Ion Permeation in Human Voltage-Gated Sodium Channels.Journal of chemical theory and computation · 2023Article
- A cooperative knock-on mechanism underpins Ca2+-selective cation permeation in TRPV channels.The Journal of general physiology · 2023Article
- Computational study of ion permeation through claudin-4 paracellular channels.Annals of the New York Academy of Sciences · 2022Article
- Molecular Events behind the Selectivity and Inactivation Properties of Model NaK-Derived Ion Channels.International journal of molecular sciences · 2022Article
- P-Loop Channels: Experimental Structures, and Physics-Based and Neural Networks-Based Models.Membranes · 2022Review
- An open state of a voltage-gated sodium channel involving a π-helix and conserved pore-facing asparagine.Biophysical journal · 2022Article
- Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design.Frontiers in pharmacology · 2022Review
- Sodium channelopathies of skeletal muscle and brain.Physiological reviews · 2021Review
- Determinants of conductance of a bacterial voltage-gated sodium channel.Biophysical journal · 2021Article
28 more citing papers are in PubMed but not listed here.
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Authors and funding
8 authors at 4 institutions in 3 countries.
Funding
Abstract
The crystal structure of the open conformation of a bacterial voltage-gated sodium channel pore from Magnetococcus sp. (NaVMs) has provided the basis for a molecular dynamics study defining the channel's full ion translocation pathway and conductance process, selectivity, electrophysiological characteristics, and ion-binding sites. Microsecond molecular dynamics simulations permitted a complete time-course characterization of the protein in a membrane system, capturing the plethora of conductance events and revealing a complex mixture of single and multi-ion phenomena with decoupled rapid bidirectional water transport. The simulations suggest specific localization sites for the sodium ions, which correspond with experimentally determined electron density found in the selectivity filter of the crystal structure. These studies have also allowed us to identify the ion conductance mechanism and its relation to water movement for the NavMs channel pore and to make realistic predictions of its conductance properties. The calculated single-channel conductance and selectivity ratio correspond closely with the electrophysiology measurements of the NavMs channel expressed in HEK 293 cells. The ion translocation process seen in this voltage-gated sodium channel is clearly different from that exhibited by members of the closely related family of voltage-gated potassium channels and also differs considerably from existing proposals for the conductance process in sodium channels. These studies simulate sodium channel conductance based on an experimentally determined structure of a sodium channel pore that has a completely open transmembrane pathway and activation gate.
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