Corpus ID: 236087550

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

@inproceedings{Hu2021BetterFF,
  title={Better force fields start with better data -- A data set of cation dipeptide interactions},
  author={Xiaojuan Hu and Maja-Olivia Lenz-Himmer and Carsten Baldauf},
  year={2021}
}
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 covers 21,909 stationary points on the respective potential-energy surfaces in a wide relative energy range of up to 4 eV (390 kJ/mol). Relevant properties of interest, like partial charges… Expand

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