ArticleJournal of the American Chemical Society2008
Structural transitions in ion coordination driven by changes in competition for ligand binding.
Article in Journal of the American Chemical Society, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 30 papers.
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Who cites it
30 citing papers in PubMed.
- The Role of Architectural Forces in Ion Selectivity.Advances in experimental medicine and biology · 2026Article
- Polarizable AMOEBA Model for Simulating MgJournal of chemical information and modeling · 2024Article
- Inclusion of High-Field Target Data in AMOEBA's Calibration Improves Predictions of Protein-Ion Interactions.Journal of chemical information and modeling · 2022Article
- Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.Accounts of chemical research · 2022Article
- High-Dimensional Parameter Search Method to Determine Force Field Mixing Terms in Molecular Simulations.Langmuir : the ACS journal of surfaces and colloids · 2022Article
- Thermodynamics of ion binding and occupancy in potassium channels.Chemical science · 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
- Improved description of ligand polarization enhances transferability of ion-ligand interactions.The Journal of chemical physics · 2020Article
- Interaction of salt with ether- and ester-linked phospholipid bilayers.Biochimica et biophysica acta. Biomembranes · 2019Article
- 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
- Towards a Unified Understanding of Lithium Action in Basic Biology and its Significance for Applied Biology.The Journal of membrane biology · 2017Review
- Role of methyl-induced polarization in ion binding.Proceedings of the National Academy of Sciences of the United States of America · 2013Article
- Hydration structure of salt solutions from ab initio molecular dynamics.The Journal of chemical physics · 2013Article
- Ion binding sites and their representations by reduced models.The journal of physical chemistry. B · 2012Article
- Current and selectivity in a model sodium channel under physiological conditions: Dynamic Monte Carlo simulations.Biochimica et biophysica acta · 2012Article
- Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide.Journal of molecular modeling · 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
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2 authors.
Funding
Abstract
Transferring Na(+) and K(+) ions from their preferred coordination states in water to states having different coordination numbers incurs a free energy cost. In several examples in nature, however, these ions readily partition from aqueous-phase coordination states into spatial regions having much higher coordination numbers. Here we utilize statistical theory of solutions, quantum chemical simulations, classical mechanics simulations, and structural informatics to understand this aspect of ion partitioning. Our studies lead to the identification of a specific role of the solvation environment in driving transitions in ion coordination structures. Although ion solvation in liquid media is an exergonic reaction overall, we find it is also associated with considerable free energy penalties for extracting ligands from their solvation environments to form coordinated ion complexes. Reducing these penalties increases the stabilities of higher-order coordinations and brings down the energetic cost to partition ions from water into overcoordinated binding sites in biomolecules. These penalties can be lowered via a reduction in direct favorable interactions of the coordinating ligands with all atoms other than the ions themselves. A significant reduction in these penalties can, in fact, also drive up ion coordination preferences. Similarly, an increase in these penalties can lower ion coordination preferences, akin to a Hofmeister effect. Since such structural transitions are effected by the properties of the solvation phase, we anticipate that they will also occur for other ions. The influence of other factors, including ligand density, ligand chemistry, and temperature, on the stabilities of ion coordination structures are also explored.
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