ArticleBiophysical journal2003
Modeling permeation energetics in the KcsA potassium channel.
Article in Biophysical journal, 2003. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 46 citations in OpenAlex.
- The Role of Architectural Forces in Ion Selectivity.Advances in experimental medicine and biology · 2026Article
- Article
- Quantum Dynamics and Non-Local Effects Behind Ion Transition States during Permeation in Membrane Channel Proteins.Entropy (Basel, Switzerland) · 2018Article
- Equilibrium fluctuation relations for voltage coupling in membrane proteins.Biochimica et biophysica acta · 2015Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Conformational changes in the selectivity filter of the open-state KcsA channel: an energy minimization study.Biophysical journal · 2008Article
- Structure refinement of the OpcA adhesin using molecular dynamics.Biophysical journal · 2007Article
- Quantum mechanical calculations of charge effects on gating the KcsA channel.Biochimica et biophysica acta · 2007Article
- Application of the Poisson-Nernst-Planck theory with space-dependent diffusion coefficients to KcsA.Biophysical journal · 2006Article
- Ionic permeation free energy in gramicidin: a semimicroscopic perspective.Biophysical journal · 2004Article
- A model of the glycine receptor deduced from Brownian dynamics studies.Proceedings of the National Academy of Sciences of the United States of America · 2003Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
The thermodynamics of cation permeation through the KcsA K(+) channel selectivity filter is studied from the perspective of a physically transparent semimicroscopic model using Monte Carlo free energy integration. The computational approach chosen permits dissection of the separate contributions to ionic stabilization arising from different parts of the channel (selectivity filter carbonyls, single-file water, cavity water, reaction field of bulk water, inner helices, ionizable residues). All features play important roles; their relative significance varies with the ion's position in the filter. The cavity appears to act as an electrostatic buffer, shielding filter ions from structural changes in the inner pore. The model exhibits K(+) vs. Na(+) selectivity, and roughly isoenergetic profiles for K(+) and Rb(+), and discriminates against Cs(+), all in agreement with experimental data. It also indicates that Ba(2+) and Na(+) compete effectively with permeant ions at a site near the boundary between the filter and the cavity, in the vicinity of the barium blocker site.
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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.