Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties in SPC/E, TIP3P-fb, TIP4P/2005, TIP4P-Ew, and TIP4P-D

[Image: see text] Magnesium is essential in many vital processes. To correctly describe Mg(2+) in physiological processes by molecular dynamics simulations, accurate force fields are fundamental. Despite the importance, force fields based on the commonly used 12-6 Lennard-Jones potential showed sign...

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Detalles Bibliográficos
Autores principales: Grotz, Kara K., Schwierz, Nadine
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8757469/
https://www.ncbi.nlm.nih.gov/pubmed/34881568
http://dx.doi.org/10.1021/acs.jctc.1c00791

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8757469/
https://www.ncbi.nlm.nih.gov/pubmed/34881568
http://dx.doi.org/10.1021/acs.jctc.1c00791

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