Keyword Term: Machine Learning
Subject: Chemistry
Keyword Term: Activation Energy
Author Name: Bobkova, Elizaveta
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Dec 7, 2023 - HITS MBM
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... |