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Better force fields start with better data: A data set of cation dipeptide interactions

We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids – including alternative possible side chain protonation states and their interactions with selected divalent cations (Ca(2+), Mg(2+) and Ba(2+)). The data co...

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Detalles Bibliográficos
Autores principales: Hu, Xiaojuan, Lenz-Himmer, Maja-Olivia, Baldauf, Carsten
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9205945/
https://www.ncbi.nlm.nih.gov/pubmed/35715420
http://dx.doi.org/10.1038/s41597-022-01297-3