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Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties

[Image: see text] 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 u...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Grotz, Kara K., Cruz-León, Sergio, Schwierz, Nadine
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2021
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8047801/
https://ncbi.nlm.nih.gov/pubmed/33720710
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01281
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