ArticleJournal of chemical theory and computation2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.
Article in Journal of chemical theory and computation, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 133 papers.
What it found
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Who cites it
133 citing papers in PubMed.
- Monovalent cations differentially regulate the activity of eukaryotic fluoride channels and impact fluoride resistance.PLoS biology · 2026Article
- Force field sensitivity of ion occupancy in potassium channels.Biophysical journal · 2026Article
- Conductance of a potassium channel in the limit of zero membrane potential.Biophysical journal · 2026Article
- From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents.The journal of physical chemistry. B · 2026Article
- Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn-Sham One-Electron Potential.ACS omega · 2026Article
- Long-Timescale Molecular Dynamics Reveal a Coordination-Biased Conformational Selection Mechanism for Sorcin Activation.bioRxiv : the preprint server for biology · 2026Article
- Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy.The journal of physical chemistry. B · 2026Article
- Beyond Partitioning: Using Force Field Science to Evaluate Electrostatics Models.Journal of chemical theory and computation · 2026Article
- The molecular mechanism of fluoride export by the eukaryotic fluoride channel FEX.Nature communications · 2025Article
- Balancing Group 1 Monoatomic Ion-Polar Compound Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems.The journal of physical chemistry. B · 2024Article
- Structural biology and molecular pharmacology of voltage-gated ion channels.Nature reviews. Molecular cell biology · 2024Review
- Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- Simulating Metal-Imidazole Complexes.Journal of chemical theory and computation · 2024Article
- Getting the intermolecular forces correct: introducing the ASTA strategy for a water model.RSC advances · 2024Article
- Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field.Journal of chemical theory and computation · 2024Article
- Efficient Sampling of Cavity Hydration in Proteins with Nonequilibrium Grand Canonical Monte Carlo and Polarizable Force Fields.Journal of chemical theory and computation · 2024Article
- Thermodynamics of Metal-Acetate Interactions.The journal of physical chemistry. B · 2024Article
- Polarizable AMOEBA Model for Simulating MgJournal of chemical information and modeling · 2024Article
- Assessment of A- to B- DNA Transitions Utilizing the Drude Polarizable Force Field.Journal of chemical theory and computation · 2023Article
73 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
An accurate representation of ion solvation in aqueous solution is critical for meaningful computer simulations of a broad range of physical and biological processes. Polarizable models based on classical Drude oscillators are introduced and parametrized for a large set of monoatomic ions including cations of the alkali metals (Li(+), Na(+), K(+), Rb(+) and Cs(+)) and alkaline earth elements (Mg(2+), Ca(2+), Sr(2+) and Ba(2+)) along with Zn(2+) and halide anions (F(-), Cl(-), Br(-) and I(-)). The models are parameterized, in conjunction with the polarizable SWM4-NDP water model [Lamoureux et al., Chem. Phys. Lett. 418, 245 (2006)], to be consistent with a wide assortment of experimentally measured aqueous bulk thermodynamic properties and the energetics of small ion-water clusters. Structural and dynamic properties of the resulting ion models in aqueous solutions at infinite dilution are presented.
Identifiers
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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.