ArticleThe Journal of chemical physics2015
Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching.
Article in The Journal of chemical physics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 20 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
20 citing papers in PubMed.
- Predicting Properties of Key Ingredients of Battery Solvents with Density Functional Theory and Adaptive Force Matching.Journal of chemical theory and computation · 2026Article
- An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map.The journal of physical chemistry. B · 2025Article
- Charge Scaling in Classical Force Fields for Lithium Ions in Polymers.ACS macro letters · 2024Article
- Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.Journal of chemical theory and computation · 2024Article
- Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property.Journal of chemical theory and computation · 2023Article
- Dipole Cooperativity and Polarization Frustration Determine the Secondary Structure Distribution of Short Alanine Peptides in Water.The journal of physical chemistry. B · 2023Article
- Article
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching.The journal of physical chemistry. A · 2022Article
- Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.Journal of computer-aided molecular design · 2022Article
- A comparison of three DFT exchange-correlation functionals and two basis sets for the prediction of the conformation distribution of hydrated polyglycine.The Journal of chemical physics · 2021Article
- Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide.The journal of physical chemistry. B · 2021Article
- Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments.The Journal of chemical physics · 2020Article
- Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy.The journal of physical chemistry. B · 2019Article
- The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.Molecules (Basel, Switzerland) · 2019Article
- Lessons learned in atomistic simulation of double-stranded DNA: Solvation and salt concerns [Article v1.0].Living journal of computational molecular science · 2019Article
- Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching.Journal of chemical theory and computation · 2018Article
- Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale.Journal of computer-aided molecular design · 2018Article
- Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.The journal of physical chemistry. B · 2017Article
- Metal Ion Modeling Using Classical Mechanics.Chemical reviews · 2017Review
- Erratum: "Pairwise-additive force fields for selected aqueous monovalent ions from adaptive force matching" [J. Chem. Phys. 143, 194505 (2015)].The Journal of chemical physics · 2015Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
Abstract
Simple non-polarizable potentials were developed for Na(+), K(+), Cl(-), and Br(-) using the adaptive force matching (AFM) method with ab initio MP2 method as reference. Our MP2-AFM force field predicts the solvation free energies of the four salts formed by the ions with an error of no more than 5%. Other properties such as the ion-water radial distribution functions, first solvation shell water tilt angle distributions, ion diffusion constants, concentration dependent diffusion constant of water, and concentration dependent surface tension of the solutions were calculated with this potential. Very good agreement was achieved for these properties. In particular, the diffusion constants of the ions are within 6% of experimental measurements. The model predicts bromide to be enriched at the interface in the 1.6M KBr solution but predicts the ion to be repelled for the surface at lower concentration.
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.