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 10 of 54 Results

dataset_synth.zip Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] ZIP Archive - 15.1 MB - MD5: df472e87d99802a48deeeea6d6b9358f
dataset_traj.zip Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] ZIP Archive - 22.4 MB - MD5: 21910b1cb7efa7ed688efdf839a8cb77
metadata.csv Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] Comma Separated Values - 16.7 MB - MD5: 8a9d88fa7660ea19ab799feb0d091d41
README.md Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data] Markdown Text - 3.2 KB - MD5: 5d17a1561a86d57b55a47b32f7dd34f2 Documentation
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...
data.zip Feb 14, 2023 - Bond dissociation energies of X−H bonds in proteins [data] ZIP Archive - 83.2 MB - MD5: 89bd8783c4d7ee1e011479f74a029b52
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...
f0f1-vert-pulling.zip Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data] ZIP Archive - 97.4 MB - MD5: 52d9833a06c127a93e2cde51759215cc
tln1-data.zip Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data] ZIP Archive - 135.0 KB - MD5: fd6cefe6cfdc5f63311b4566d481ee85
tln1_f0f1_rot_sample.zip Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data] ZIP Archive - 21.1 GB - MD5: 3298ae0871bd98d13983a1305da8de3a

dataset_synth.zip

Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

ZIP Archive - 15.1 MB -

dataset_traj.zip

Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

ZIP Archive - 22.4 MB -

metadata.csv

Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

Comma Separated Values - 16.7 MB -

README.md

Feb 14, 2023 - Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]

Markdown Text - 3.2 KB -

Documentation

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...

data.zip

Feb 14, 2023 - Bond dissociation energies of X−H bonds in proteins [data]

ZIP Archive - 83.2 MB -

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...

f0f1-vert-pulling.zip

Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data]

ZIP Archive - 97.4 MB -

tln1-data.zip

Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data]

ZIP Archive - 135.0 KB -

tln1_f0f1_rot_sample.zip

Feb 15, 2023 - Intrinsically disordered region of talin’s FERM domain functions as an initial PIP2 recognition site [research data]

ZIP Archive - 21.1 GB -

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