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Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] Dec 7, 2023 Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V2 Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the...
Bond dissociation energies of X−H bonds in proteins [data] Feb 14, 2023 Riedmiller, Kai; Treyde, Wojtek; Gräter, Frauke, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V2 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...

Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

Dec 7, 2023

Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V2

Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the...

Bond dissociation energies of X−H bonds in proteins [data]

Feb 14, 2023

Riedmiller, Kai; Treyde, Wojtek; Gräter, Frauke, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V2

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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