ArticleThe journal of physical chemistry. B2015
Modeling Electronic Polarizability Changes in the Course of a Magnesium Ion Water Ligand Exchange Process.
Article in The journal of physical chemistry. B, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
9 citing papers in PubMed.
- Bayesian Modeling of Polarizable Water: Lessons for Force Field Development.Journal of chemical theory and computation · 2026Article
- Beyond Partitioning: Using Force Field Science to Evaluate Electrostatics Models.Journal of chemical theory and computation · 2026Article
- Modelling ligand exchange in metal complexes with machine learning potentials.Faraday discussions · 2025Article
- Thermodynamics of Metal-Acetate Interactions.The journal of physical chemistry. B · 2024Article
- Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.The journal of physical chemistry. B · 2022Article
- Artificial Intelligence Resolves Kinetic Pathways of Magnesium Binding to RNA.Journal of chemical theory and computation · 2022Article
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.Annual review of biophysics · 2019Review
- Balancing the Interactions of MgThe journal of physical chemistry. B · 2016Article
- Characterization of MgACS omega · 2016Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
This paper introduces explicit dependence of atomic polarizabilities on intermolecular interactions within the framework of a polarizable force field AMOEBA. Polarizable models used in biomolecular simulations often poorly describe molecular electrostatic induction in condensed phase, in part, due to neglect of a strong dependency of molecular electronic polarizability on intermolecular interactions at short distances. Our variable polarizability model parameters are derived from quantum chemical calculations of small clusters of atoms and molecules, and can be applied in simulations in condensed phase without additional scaling factors. The variable polarizability model is applied to simulate a ligand exchange reaction for a Mg(2+) ion solvated in water. Explicit dependence of water polarizability on a distance between a water oxygen and Mg(2+) is derived from in vacuum MP2 calculations of Mg(2+)-water dimer. The simulations yield a consistent description of the energetics of the Mg(2+)-water clusters of different size. Simulations also reproduce thermodynamics of ion solvation as well as kinetics of a water ligand exchange reaction. In contrast, simulations that used the additive force field or that used the constant polarizability models were not able to consistently and quantitatively describe the properties of the solvated Mg(2+) ion.
Indexed as
Identifiers
What OpenQuestion holds
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.