ArticleBiophysical journal2010
Multibody effects in ion binding and selectivity.
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 19 papers.
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Who cites it
19 citing papers in PubMed.
- Coiled-coil domains are sufficient to drive liquid-liquid phase separation in protein models.Biophysical journal · 2024Article
- Polarizable AMOEBA Model for Simulating MgJournal of chemical information and modeling · 2024Article
- Coiled-coil domains are sufficient to drive liquid-liquid phase separation of proteins in molecular models.bioRxiv : the preprint server for biology · 2023Article
- Development of AMOEBA Polarizable Force Field for Rare-Earth LaThe journal of physical chemistry. B · 2023Article
- 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
- Methyl-Induced Polarization Destabilizes the Noncovalent Interactions of N-Methylated Lysines.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Thermodynamics of ion binding and occupancy in potassium channels.Chemical science · 2021Article
- Improved description of ligand polarization enhances transferability of ion-ligand interactions.The 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
- Chloride Ion Transport by theFrontiers in chemistry · 2018Article
- Stimulation of Nipah Fusion: Small Intradomain Changes Trigger Extensive Interdomain Rearrangements.Biophysical journal · 2016Article
- The open gate of the K(V)1.2 channel: quantum calculations show the key role of hydration.Biophysical journal · 2014Article
- K(+) and Na(+) conduction in selective and nonselective ion channels via molecular dynamics simulations.Biophysical journal · 2013Review
- Role of methyl-induced polarization in ion binding.Proceedings of the National Academy of Sciences of the United States of America · 2013Article
- Ionizable side chains at catalytic active sites of enzymes.European biophysics journal : EBJ · 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
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Selective binding of ions to biomolecules plays a vital role in numerous biological processes. To understand the specific role of induced effects in selective ion binding, we use quantum chemical and pairwise-additive force-field simulations to study Na(+) and K(+) binding to various small molecules representative of ion binding functional groups in biomolecules. These studies indicate that electronic polarization significantly contributes to both absolute and relative ion-binding affinities. Furthermore, this contribution depends on both the number and the specific chemistries of the coordinating molecules, thus highlighting the complexity of ion-ligand interactions. Specifically, multibody interactions reduce as well as enhance the dipole moments of the ion-coordinating molecules, thereby affecting observables like coordination number distributions of ions. The differential polarization induced in molecules coordinating these two equivalently charged, but different-sized, ions also depends upon the number of coordinating molecules, showing the importance of multibody effects in distinguishing these ions thermodynamically. Because even small differences in ionic radii (0.4 Å for Na(+) and K(+)) produce differential polarization trends critical to distinguishing ions thermodynamically, it is likely that polarization plays an important role in thermodynamically distinguishing other ions and charged chemical and biological functional groups.
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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.