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

1 code implementation • 19 Jul 2021 • Xiaojuan Hu, Maja-Olivia Lenz-Himmer, Carsten Baldauf

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$^{2+}$).

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