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 10 of 54 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...
README
Dec 4, 2023 - Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]
Plain Text - 885 B - MD5: 3b5267a8930286b55a1e749b5787441f
Main README
README-I
Dec 4, 2023 - Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]
Plain Text - 1.5 KB - MD5: 47d3ea70c21a3552859c36c2a3c8e5a2
README-II
Dec 4, 2023 - Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]
Plain Text - 983 B - MD5: 4a75d181827b73611b642446d7f06c48
README-III
Dec 4, 2023 - Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]
Plain Text - 938 B - MD5: bbe7ccdb3a6495b0e85ff23c5aaff546
var2csa_roessner.tar.gz
Dec 4, 2023 - Mechanical forces control the valency of the malaria adhesin VAR2CSA by exposing cryptic glycan binding sites [data]
Gzip Archive - 7.2 GB - MD5: 472b21be96959dece9179dcc1efb2509
Compressed file with all relevant input and output simulation files, as well as code to setup the simulations and analyze the results.
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...
Fig1.tab
Jun 1, 2023 - Allosteric Activation of Vinculin by Talin [data]
Tabular Data - 3.9 MB - 7 Variables, 74517 Observations - UNF:6:uRWioNnEVLhiZbugeBo9Ug==
Fig2.xlsx
Jun 1, 2023 - Allosteric Activation of Vinculin by Talin [data]
MS Excel Spreadsheet - 23.2 MB - MD5: 3450f6c48daa6969234ec202826bb772
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