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First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated and acetylated (capped) dipeptides. Different protonation states of the backbone (uncharged and zwitterionic) were considered for the amino acids as well as varied side chain protonation states. Furthermo...

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Detalles Bibliográficos
Autores principales: Ropo, Matti, Schneider, Markus, Baldauf, Carsten, Blum, Volker
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4755128/
https://www.ncbi.nlm.nih.gov/pubmed/26881946
http://dx.doi.org/10.1038/sdata.2016.9