Data publications from the the Molecular Biomechanics (MBM) group at HITS.Shareholders of HITS are the “HITS-Stiftung”, Heidelberg University and the Karlsruhe Institute of Technology (KIT)
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Nov 8, 2022
Riedmiller, Kai; Wojtek Treyde; Frauke Gräter, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V1, UNF:6:Uvagp/LM0/nOHNuU7SmFyg== [fileUNF]
Knowledge of reliable X−H bond dissociation energies (X = C, N, O, S) for amino acids in proteins is key for studying the radical chemistry of proteins. X−H bond dissociation energies of model dipeptides were computed using the isodesmic reaction method at the BMK/6-31+G(2df,p) a...
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