ArticleChemical physics letters2010
Ion selectivity from local configurations of ligands in solutions and ion channels.
Article in Chemical physics letters, 2010. 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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Who cites it
21 citing papers in PubMed.
- QM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models.The journal of physical chemistry. B · 2025Article
- Fluorescent Probes and Quenchers in Studies of Protein Folding and Protein-Lipid Interactions.Chemical record (New York, N.Y.) · 2024Review
- Limitations of non-polarizable force fields in describing anion binding poses in non-polar synthetic hosts.Physical chemistry chemical physics : PCCP · 2023Article
- Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.Accounts of chemical research · 2022Article
- Stochastic Model of Solvent Exchange in the First Coordination Shell of Aqua Ions.Journal of chemical theory and computation · 2022Article
- Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes.Molecules (Basel, Switzerland) · 2021Article
- Predictive QM/MM Modeling of Modulations in Protein-Protein Binding by Lysine Methylation.Journal of molecular biology · 2021Article
- Absolute ion hydration free energy scale and the surface potential of water via quantum simulation.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Transferable interactions of LiThe Journal of chemical physics · 2020Article
- Ion-Hydroxyl Interactions: From High-Level Quantum Benchmarks to Transferable Polarizable Force Fields.Journal of chemical theory and computation · 2019Article
- Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.Topics in current chemistry (Cham) · 2018Review
- Real single ion solvation free energies with quantum mechanical simulation.Chemical science · 2017Article
- Inferring Microscopic Kinetic Rates from Stationary State Distributions.Journal of chemical theory and computation · 2014Article
- Validation of depth-dependent fluorescence quenching in membranes by molecular dynamics simulation of tryptophan octyl ester in POPC bilayer.The journal of physical chemistry. B · 2013Article
- Ion binding sites and their representations by reduced models.The journal of physical chemistry. B · 2012Article
- 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
- Thermodynamics of ion selectivity in the KcsA K+ channel.The Journal of general physiology · 2011Review
- Two mechanisms of ion selectivity in protein binding sites.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory.The Journal of chemical physics · 2010Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Probabilities of numbers of ligands proximal to an ion lead to simple, general formulae for the free energy of ion selectivity between different media. That free energy does not depend on the definition of an inner shell for ligand-counting, but other quantities of mechanistic interest do. If analysis is restricted to a specific coordination number, then two distinct probabilities are required to obtain the free energy in addition. The normalizations of those distributions produce partition function formulae for the free energy. Quasi-chemical theory introduces concepts of chemical equilibrium, then seeks the probability that is simplest to estimate, that of the
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