Chelator-Based Parameterization of the 12-6-4 Lennard-Jones Molecular Mechanics Potential for More Realistic Metal Ion–Protein Interactions

[Image: see text] 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 for...

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Detalles Bibliográficos
Autores principales: Kantakevičius, Paulius, Mathiah, Calvin, Johannissen, Linus O., Hay, Sam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9171819/
https://www.ncbi.nlm.nih.gov/pubmed/35319190
http://dx.doi.org/10.1021/acs.jctc.1c00898

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9171819/
https://www.ncbi.nlm.nih.gov/pubmed/35319190
http://dx.doi.org/10.1021/acs.jctc.1c00898

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