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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Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data]
Feb 15, 2023
Buhr, Jannik; Franz, Florian; Gräter, Frauke, 2023, "Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data]", https://doi.org/10.11588/data/BQTQUN, heiDATA, V1
Focal adhesions (FAs) mediate the interaction of the cytoskeleton with the extracellular matrix (ECM) in a highly dynamic fashion. talin is a central regulator, adaptor protein and mechano-sensor of focal adhesion complexes. For recruitment and firm attachment at FAs, talin’s N-t...
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...
Predicting reaction barriers of hydrogen atom transfer in proteins [data]
Feb 14, 2023
Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Predicting reaction barriers of hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V1
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...
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