HITS MBM

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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1 to 6 of 6 Results

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...
Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data] Dec 4, 2023 Roessner Rita; Michelarakis, Nicholas; Gräter, Frauke; Aponte-Santamaría, Camilo, 2023, "Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]", https://doi.org/10.11588/data/EZHMDU, heiDATA, V1 Plasmodium falciparum (Pf) is responsible for the most lethal form of malaria. VAR2CSA is an adhesin protein expressed by this parasite at the membrane of infected erythrocytes for attachment to the placenta, leading to pregnancy-associated malaria. VAR2CSA is a large 355 kDa mul...
Allosteric Activation of Vinculin by Talin [data] Jun 1, 2023 Gräter, Frauke; Franz, Florian; Winograd-Katz, Sabina; Tapia-Rojo, Rafael; Boujemaa-Paterski, Rajaa; Li, Wenhong; Unger, Tamar; Albeck, Shira; Aponte-Santamaria, Camilo; Garcia-Manyes, Sergi; Medalia, Ohad; Geiger, Benny, 2023, "Allosteric Activation of Vinculin by Talin [data]", https://doi.org/10.11588/data/WZDKT6, heiDATA, V1, UNF:6:32j0OWUdxRAbsyCMzwdFcQ== [fileUNF] The talin-vinculin axis is a key mechanosensing component of cellular focal adhesions. How talin and vinculin respond to forces and regulate one another remains unclear. By combining single molecule magnetic tweezer experiments, Molecular Dynamics simulations, actin bundling assa...
Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data] Mar 24, 2023 Rennekamp, Benedikt; Gräter, Frauke, 2023, "Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]", https://doi.org/10.11588/data/HJ6SVM, heiDATA, V1, UNF:6:Da6omTKjrSvNcDwyJxuHOg== [fileUNF] This dataset contains input files for MD simulations, derived breakage counts from these simulations that are used to generate the figures in the publication, and the experimental, uncropped SDS-PAGE gels of the presented results in the related publication. Abstract of related pu...
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...

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...

Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]

Dec 4, 2023

Roessner Rita; Michelarakis, Nicholas; Gräter, Frauke; Aponte-Santamaría, Camilo, 2023, "Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]", https://doi.org/10.11588/data/EZHMDU, heiDATA, V1

Plasmodium falciparum (Pf) is responsible for the most lethal form of malaria. VAR2CSA is an adhesin protein expressed by this parasite at the membrane of infected erythrocytes for attachment to the placenta, leading to pregnancy-associated malaria. VAR2CSA is a large 355 kDa mul...

Allosteric Activation of Vinculin by Talin [data]

Jun 1, 2023

Gräter, Frauke; Franz, Florian; Winograd-Katz, Sabina; Tapia-Rojo, Rafael; Boujemaa-Paterski, Rajaa; Li, Wenhong; Unger, Tamar; Albeck, Shira; Aponte-Santamaria, Camilo; Garcia-Manyes, Sergi; Medalia, Ohad; Geiger, Benny, 2023, "Allosteric Activation of Vinculin by Talin [data]", https://doi.org/10.11588/data/WZDKT6, heiDATA, V1, UNF:6:32j0OWUdxRAbsyCMzwdFcQ== [fileUNF]

The talin-vinculin axis is a key mechanosensing component of cellular focal adhesions. How talin and vinculin respond to forces and regulate one another remains unclear. By combining single molecule magnetic tweezer experiments, Molecular Dynamics simulations, actin bundling assa...

Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]

Mar 24, 2023

Rennekamp, Benedikt; Gräter, Frauke, 2023, "Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]", https://doi.org/10.11588/data/HJ6SVM, heiDATA, V1, UNF:6:Da6omTKjrSvNcDwyJxuHOg== [fileUNF]

This dataset contains input files for MD simulations, derived breakage counts from these simulations that are used to generate the figures in the publication, and the experimental, uncropped SDS-PAGE gels of the presented results in the related publication. Abstract of related pu...

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...

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