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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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Xehetasun bibliografikoak
Argitaratua izan da:J Chem Theory Comput
Egile Nagusiak: Grotz, Kara K., Cruz-León, Sergio, Schwierz, Nadine
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2021
Sarrera elektronikoa: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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