ArticleJournal of chemical theory and computation2021
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties.
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 37 papers.
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Who cites it
37 citing papers in PubMed.
- pH-dependent allosteric remodeling of a bacterial riboswitch couples alkaline activation to metal sensing.Nucleic acids research · 2026Article
- Molecular architecture of heterochromatin at the nuclear periphery of primary human cells.Nature communications · 2026Article
- ABEEM/MM Magnesium Force Field for Proteins and Aqueous Solutions.Interdisciplinary sciences, computational life sciences · 2026Article
- Cationic Liposome-Fused Endolysin Lys40 Overcomes Outer Membrane Barriers and Enhances Survival inAnimals : an open access journal from MDPI · 2026Article
- Destabilization of Structured RNAs by OPC and TIP4PD Water Models.Journal of chemical theory and computation · 2026Article
- Alteration of the Lipid Bilayer Structure by MgLangmuir : the ACS journal of surfaces and colloids · 2026Article
- Integrating Molecular Dynamics Simulations and Single-molecule FRET Spectroscopy: From Computational FRET Estimation to Experimental Data Interpretation.The journal of physical chemistry. B · 2026Review
- Unlocking the undruggable spliceosome: generative AI and structural dynamics in cancer therapy.Frontiers in cell and developmental biology · 2026Review
- Article
- Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials.Journal of chemical information and modeling · 2025Article
- Blind prediction of complex water and ion ensembles around RNA in CASP16.bioRxiv : the preprint server for biology · 2025Article
- Driving forces of RNA condensation revealed through coarse-grained modeling with explicit MgProceedings of the National Academy of Sciences of the United States of America · 2025Article
- Review
- Article
- Absolute and Relative Binding Free Energy Calculations of Nucleotides to Multiple Protein Classes.Journal of chemical theory and computation · 2025Article
- Complex Water Networks Visualized through 2.2-2.3 Å Cryogenic Electron Microscopy of RNA.bioRxiv : the preprint server for biology · 2025Article
- Modelling ligand exchange in metal complexes with machine learning potentials.Faraday discussions · 2025Article
- Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulations.PloS one · 2025Article
- A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions.Journal of chemical theory and computation · 2024Article
- Binding of Phosphate Species to CaJournal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Magnesium ions play an essential role in many vital processes. To correctly describe their interactions in molecular dynamics simulations, an accurate parametrization is crucial. Despite the importance and considerable scientific effort, current force fields based on the commonly used 12-6 Lennard-Jones interaction potential fail to reproduce a variety of experimental solution properties. In particular, no parametrization exists so far that simultaneously reproduces the solvation free energy and the distance to the water oxygens in the first hydration shell. Moreover, current Mg
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