ArticleBiophysical journal2010
Exploring the ion selectivity properties of a large number of simplified binding site models.
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 20 papers.
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Who cites it
20 citing papers in PubMed.
- The Role of Architectural Forces in Ion Selectivity.Advances in experimental medicine and biology · 2026Article
- Influence of pH, ion composition and carbohydrate recognition on the attachment ofCurrent research in parasitology & vector-borne diseases · 2025Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- Determinants of ion selectivity in ASIC1a- and ASIC2a-containing acid-sensing ion channels.The Journal of general physiology · 2020Article
- Selective ion permeation involves complexation with carboxylates and lysine in a model human sodium channel.PLoS computational biology · 2018Article
- Article
- Ion channels and ion selectivity.Essays in biochemistry · 2017Review
- Interacting ions in biophysics: real is not ideal.Biophysical journal · 2013Review
- Ion binding sites and their representations by reduced models.The journal of physical chemistry. B · 2012Article
- Potassium-selective block of barium permeation through single KcsA channels.The Journal of general physiology · 2011Article
- Protonation of key acidic residues is critical for the K⁺-selectivity of the Na/K pump.Nature structural & molecular biology · 2011Article
- Probing the thermodynamics of competitive ion binding using minimum energy structures.The journal of physical chemistry. B · 2011Article
- Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.The Journal of general physiology · 2011Article
- Ion selectivity in channels and transporters.The Journal of general physiology · 2011Review
- Thermodynamics of ion selectivity in the KcsA K+ channel.The Journal of general physiology · 2011Review
- The role of bulk protein in local models of ion-binding to proteins: comparative study of KcsA, its semisynthetic analog with a locked-in binding site, and valinomycin.Biophysical journal · 2011Article
- Analyzing the components of the free-energy landscape in a calcium selective ion channel by Widom's particle insertion method.The Journal of chemical physics · 2011Article
- Mapping the importance of four factors in creating monovalent ion selectivity in biological molecules.Biophysical journal · 2011Article
- Two mechanisms of ion selectivity in protein binding sites.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Multiple Scales in the Simulation of Ion Channels and Proteins.The journal of physical chemistry. C, Nanomaterials and interfaces · 2010Article
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1 author.
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Abstract
The ability to discriminate between different cations efficiently is essential for the proper physiological functioning of many membrane transport proteins. One obvious mechanism of ion selectivity is when a binding site is structurally constrained by the protein architecture and its geometry is precisely adapted to fit an ion of a given size. This mechanism is not effective in the case of flexible protein binding sites that are able to deform structurally or to adapt to a bound ion. In this study, the concept of nontrivial ion selectivity arising in a highly flexible protein binding site conceptually represented as a microdroplet of ligands confined to a small volume is explored. The environment imposed by the spatial confinement is a critical feature of the reduced models. A large number of reduced binding site models (1077) comprising typical ion-coordinating ligands (carbonyl, hydroxyl, carboxylate, water) are constructed and characterized for Na(+)/K(+) and Ca(2+)/Ba(2+) size selectivity using free energy perturbation molecular dynamics simulations. Free energies are highly correlated with the sum of ion-ligand and ligand-ligand mean interactions, but the relative balance of those two contributions is different for K(+)-selective and Na(+)-selective binding sites. The analysis indicates that both the number and the type of ligands are important factors in ion selectivity.
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