ArticleJournal of chemical theory and computation2022
Chelator-Based Parameterization of the 12-6-4 Lennard-Jones Molecular Mechanics Potential for More Realistic Metal Ion-Protein Interactions.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- A Transferable Force Field for Simulating Adsorption in Metal-Organic Frameworks with Open Metal Sites Based on the 12-6-4 Lennard-Jones Potential.Journal of chemical information and modeling · 2026Article
- Selective binding of divalent cations reshapes nucleosome mechanics and unlocks histone tail dynamics.Communications biology · 2026Article
- Lanmodulin peptides - unravelling the binding of the EF-Hand loop sequences stripped from the structural corset.Inorganic chemistry frontiers · 2022Article
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Authors and funding
4 authors.
Funding
Abstract
Metal ions are associated with a variety of proteins and play critical roles in a wide range of biochemical processes. There are multiple ways to study and quantify protein-metal ion interactions, including molecular dynamics simulations. Recently, the AMBER molecular mechanics forcefield was modified to include a 12-6-4 Lennard-Jones potential, which allows for a better description of nonbonded terms through the additional pairwise
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Registered trials
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