ArticleThe Journal of general physiology2013
Atomic-level simulation of current-voltage relationships in single-file ion channels.
Article in The Journal of general physiology, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 56 papers.
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Who cites it
56 citing papers in PubMed, 112 citations in OpenAlex.
- Conductance of a potassium channel in the limit of zero membrane potential.Biophysical journal · 2026Article
- Enhancement of Calcium Ion Permeation via Resonant Coupling of Ion and Terahertz Waves in Voltage Gated Calcium Channels.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- From Selective Permeation to Physiology in Potassium Channels.Function (Oxford, England) · 2025Review
- Deciphering CaProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Effective polarization in potassium channel simulations: Ion conductance, occupancy, voltage response, and selectivity.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Impact of a Terahertz electromagnetic field on the ion permeation of potassium and sodium channels.Communications chemistry · 2025Article
- Multiscale Responsive Kinetic Modeling: Quantifying Biomolecular Reaction Flux under Varying Electrochemical Conditions.Journal of chemical theory and computation · 2025Article
- Do selectivity filter carbonyls in KJournal of structural biology: X · 2024Article
- Isoleucine gate blocks KeLife · 2024Article
- Computational Models of Claudin Assembly in Tight Junctions and Strand Properties.International journal of molecular sciences · 2024Review
- Calcium binding and permeation in TRPV channels: Insights from molecular dynamics simulations.The Journal of general physiology · 2023Article
- Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy.Journal of the American Chemical Society · 2023Article
- Ion Conduction Mechanisms in Potassium Channels Revealed by Permeation Cycles.Journal of chemical theory and computation · 2023Article
- Gating and modulation of an inward-rectifier potassium channel.The Journal of general physiology · 2023Article
- Sweetening K-channels: what sugar taught us about permeation and gating.Frontiers in molecular biosciences · 2023Review
- Structure of the Shaker Kv channel and mechanism of slow C-type inactivation.Science advances · 2022Article
- A Multi-Scale Approach to Model KFrontiers in molecular biosciences · 2022Article
- Computational methods and theory for ion channel research.Advances in physics: X · 2022Article
- Electrophysiological Properties from Computations at a Single Voltage: Testing Theory with Stochastic Simulations.Entropy (Basel, Switzerland) · 2021Article
- Unraveling of a Strongly Correlated Dynamical Network of Residues Controlling the Permeation of Potassium in KcsA Ion Channel.Entropy (Basel, Switzerland) · 2021Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The difficulty in characterizing ion conduction through membrane channels at the level of individual permeation events has made it challenging to elucidate the mechanistic principles underpinning this fundamental physiological process. Using long, all-atom simulations enabled by special-purpose hardware, we studied K(+) permeation across the KV1.2/2.1 voltage-gated potassium channel. At experimentally accessible voltages, which include the physiological range, the simulated permeation rate was substantially lower than the experimentally observed rate. The current-voltage relationship was also nonlinear but became linear at much higher voltages. We observed permeation consistent with a "knock-on" mechanism at all voltages. At high voltages, the permeation rate was in accordance with our previously reported KV1.2 pore-only simulations, after the simulated voltages from the previous study were recalculated using the correct method, new insight into which is provided here. Including the voltage-sensing domains in the simulated channel brought the linear current-voltage regime closer to the experimentally accessible voltages. The simulated permeation rate, however, still underestimated the experimental rate, because formation of the knock-on intermediate occurred too infrequently. Reducing the interaction strength between the ion and the selectivity filter did not increase conductance. In complementary simulations of gramicidin A, similar changes in interaction strength did increase the observed permeation rate. Permeation nevertheless remained substantially below the experimental value, largely because of infrequent ion recruitment into the pore lumen. Despite the need to apply large voltages to simulate the permeation process, the apparent voltage insensitivity of the permeation mechanism suggests that the direct simulation of permeation at the single-ion level can provide fundamental physiological insight into ion channel function. Notably, our simulations suggest that the knock-on permeation mechanisms in KV1.2 and KcsA may be different.
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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.