ArticleJournal of chemical theory and computation2013
Energetics of Multi-Ion Conduction Pathways in Potassium Ion Channels.
Article in Journal of chemical theory and computation, 2013. 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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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
21 citing papers in PubMed.
- Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux.Journal of chemical theory and computation · 2025Article
- Ion and water permeation through claudin-10b and claudin-15 paracellular channels.Computational and structural biotechnology journal · 2024Article
- Do selectivity filter carbonyls in KJournal of structural biology: X · 2024Article
- Structural Insights and Influence of Terahertz Waves in Midinfrared Region on Kv1.2 Channel Selectivity Filter.ACS omega · 2024Article
- Probing Ion Configurations in the KcsA Selectivity Filter with Single-Isotope Labels and 2D IR Spectroscopy.Journal of the American Chemical Society · 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
- Article
- Weak Cation Selectivity in HCN Channels Results From KFunction (Oxford, England) · 2022Article
- Unifying Single-Channel Permeability From Rare-Event Sampling and Steady-State Flux.Frontiers in molecular biosciences · 2022Article
- Unraveling of a Strongly Correlated Dynamical Network of Residues Controlling the Permeation of Potassium in KcsA Ion Channel.Entropy (Basel, Switzerland) · 2021Article
- IR Spectroscopy Can Reveal the Mechanism of KBiophysical journal · 2020Article
- Queueing arrival and release mechanism for KThe journal of physiological sciences : JPS · 2019Article
- Conduction through a narrow inward-rectifier KThe Journal of general physiology · 2019Article
- The conduction pathway of potassium channels is water free under physiological conditions.Science advances · 2019Article
- Challenges and advances in atomistic simulations of potassium and sodium ion channel gating and permeation.The Journal of physiology · 2019Review
- Quantum Dynamics and Non-Local Effects Behind Ion Transition States during Permeation in Membrane Channel Proteins.Entropy (Basel, Switzerland) · 2018Article
- A single NaK channel conformation is not enough for non-selective ion conduction.Nature communications · 2018Article
- Instantaneous ion configurations in the K+ ion channel selectivity filter revealed by 2D IR spectroscopy.Science (New York, N.Y.) · 2016Article
- Simulating Current-Voltage Relationships for a Narrow Ion Channel Using the Weighted Ensemble Method.Journal of chemical theory and computation · 2015Article
- Atomistic detailed mechanism and weak cation-conducting activity of HIV-1 Vpu revealed by free energy calculations.PloS one · 2014Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Potassium ion channels form pores in cell membranes, allowing potassium ions through while preventing the passage of sodium ions. Despite numerous high-resolution structures, it is not yet possible to relate their structure to their single molecule function other than at a qualitative level. Over the past decade, there has been a concerted effort using molecular dynamics to capture the thermodynamics and kinetics of conduction by calculating potentials of mean force (PMF). These can be used, in conjunction with the electro-diffusion theory, to predict the conductance of a specific ion channel. Here, we calculate seven independent PMFs, thereby studying the differences between two potassium ion channels, the effect of the CHARMM CMAP forcefield correction, and the sensitivity and reproducibility of the method. Thermodynamically stable ion-water configurations of the selectivity filter can be identified from all the free energy landscapes, but the heights of the kinetic barriers for potassium ions to move through the selectivity filter are, in nearly all cases, too high to predict conductances in line with experiment. This implies it is not currently feasible to predict the conductance of potassium ion channels, but other simpler channels may be more tractable.
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Registered trials
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.