ArticleBiophysical journal2010
Coordination numbers of K(+) and Na(+) Ions inside the selectivity filter of the KcsA potassium channel: insights from first principles molecular dynamics.
Article in Biophysical journal, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 24 papers.
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Who cites it
24 citing papers in PubMed.
- Cryo-EM structures of Arabidopsis CNGC1 and CNGC5 reveal molecular mechanisms underlying gating and calcium selectivity.Nature plants · 2025Article
- Structural biology and molecular pharmacology of voltage-gated ion channels.Nature reviews. Molecular cell biology · 2024Review
- A hydrophobic funnel governs monovalent cation selectivity in the ion channel TRPM5.Biophysical journal · 2024Article
- Fluoride Transport and Inhibition Across CLC Transporters.Handbook of experimental pharmacology · 2024Article
- Hydrophobic gating in bundle-crossing ion channels: a case study of TRPV4.Communications biology · 2023Article
- Article
- A selectivity filter mutation provides insights into gating regulation of a KCommunications biology · 2022Article
- Fluorescence of KCl Aqueous Solution: A Possible Spectroscopic Signature of Nucleation.The journal of physical chemistry. B · 2022Article
- Photopharmacology of Ion Channels through the Light of the Computational Microscope.International journal of molecular sciences · 2021Review
- Ionic transport kinetics and enhanced energy storage in the electrode/poly(RSC advances · 2020Article
- Harnessing Noncovalent Interactions in Dual-Catalytic Enantioselective Heck-Matsuda Arylation.Journal of the American Chemical Society · 2019Article
- Characterization of theThe Journal of biological chemistry · 2018Article
- Ion Permeation Mechanism in Epithelial Calcium Channel TRVP6.Scientific reports · 2018Article
- Chloride Ion Transport by theFrontiers in chemistry · 2018Article
- Dipeptide Aggregation in Aqueous Solution from Fixed Point-Charge Force Fields.Journal of chemical theory and computation · 2014Article
- K(+) and Na(+) conduction in selective and nonselective ion channels via molecular dynamics simulations.Biophysical journal · 2013Review
- Hydration structure of salt solutions from ab initio molecular dynamics.The Journal of chemical physics · 2013Article
- Modeling Structural Coordination and Ligand Binding in Zinc Proteins with a Polarizable Potential.Journal of chemical theory and computation · 2012Article
- Ionic channels as targets for drug design: a review on computational methods.Pharmaceutics · 2011Article
- On the selective ion binding hypothesis for potassium channels.Proceedings of the National Academy of Sciences of the United States of America · 2011Article
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4 authors.
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Abstract
Quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello simulations were performed to estimate the coordination numbers of K(+) and Na(+) ions in the selectivity filter of the KcsA channel, and in water. At the DFT/BLYP level, K(+) ions were found to display an average coordination number of 6.6 in the filter, and 6.2 in water. Na(+) ions displayed an average coordination number of 5.2 in the filter, and 5.0 in water. A comparison was made with the average coordination numbers obtained from using classical molecular dynamics (6.7 for K(+) in the filter, 6.6 for K(+) in water, 6.0 for Na(+) in the filter, and 5.2 for Na(+) in water). The observation that different coordination numbers were displayed by the ions in QM/MM simulations and in classical molecular dynamics is relevant to the discussion of selectivity in K-channels.
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