ArticleJournal of chemical theory and computation2021
Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. 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, 65 citations in OpenAlex.
- Beyond Single Structures: The Role of Structural Ensembles in Discrete-Continuum Modeling of Highly Charged Metal Ions.Journal of chemical theory and computation · 2026Article
- RE - BJournal of molecular modeling · 2026Article
- Somatic hypermutation patterns are shaped by both motif position and sequence grammar.The EMBO journal · 2026Article
- Metal-Coordination Specificity and Structural Dynamics of C. elegans Metallothionein I: Insights From 3D Modeling and MD Simulations.Proteins · 2026Article
- Computational Insights into the Molecular Mechanisms ofInternational journal of molecular sciences · 2025Article
- Phenylglyoxal-induced Ana o 3 Modification Reduces Antibody Binding with Minimal Alteration in Protein Structure.Journal of agricultural and food chemistry · 2025Article
- Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations.Computational and structural biotechnology journal · 2025Article
- The traditional Chinese medicine formula Zhihan Anshen Tang (ZHAST) against obstructive sleep apnea hypopnea syndrome: network pharmacology and molecular docking approach.Frontiers in chemistry · 2025Article
- Computationally derived structural insights into Rare Earth selectivity in lanmodulin and its variants.Computational and structural biotechnology journal · 2025Article
- A novel in-silico model explores LanM homologs among Hyphomicrobium spp.Communications biology · 2024Article
- Article
- Simulating Metal-Imidazole Complexes.Journal of chemical theory and computation · 2024Article
- Binding of Phosphate Species to CaJournal of chemical theory and computation · 2024Article
- Article
- Lanthanide transport in angstrom-scale MoSScience advances · 2024Article
- Iron uptake pathway ofFrontiers in microbiology · 2024Article
- Development of AMOEBA Polarizable Force Field for Rare-Earth LaThe journal of physical chemistry. B · 2023Article
- Systematic Evaluation of Ion Diffusion and Water Exchange.Journal of chemical theory and computation · 2022Article
- Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition.Journal of chemical information and modeling · 2021Article
- Bridging the 12-6-4 Model and the Fluctuating Charge Model.Frontiers in chemistry · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Commonly seen in rare-earth chemistry and materials science, highly charged metal ions play key roles in many chemical processes. Computer simulations have become an important tool for scientific research nowadays. Meaningful simulations require reliable parameters. In the present work, we parametrized 18 M(III) and 6 M(IV) metal ions for four new water models (OPC3, OPC, TIP3P-FB, TIP4P-FB) in conjunction with each of the 12-6 and 12-6-4 nonbonded models. Similar to what was observed previously, issues with the 12-6 model can be fixed by using the 12-6-4 model. Moreover, the four new water models showed comparable performance or considerable improvement over the previous water models (TIP3P, SPC/E, and TIP4P
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.