2026-06-02T00:50:10Z
https://rodare.hzdr.de/oai2d
oai:rodare.hzdr.de:774
2023-01-23T10:18:20Z
openaire_data
user-rodare
true
3.1
HZDR.RODARE
10.14278/rodare.774
Taylor, Corey John
0000-0003-2535-9514
Schönberger, Nora
0000-0003-1117-5167
Laníková, Alice
Masaryk University
Patzschke, Michael
0000-0003-3125-1278
Drobot, Björn
0000-0003-1245-0466
Žídek, Lukáš
0000-0002-8013-0336
Masaryk University
Lederer, Franziska
0000-0002-0452-3242
Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC
Rodare
2021
QMMM
DFT
MD
ITC
NMR
2021-01-28
en
https://rodare.hzdr.de/record/774
https://www.hzdr.de/publications/Publ-32196
https://www.hzdr.de/publications/Publ-32165
10.14278/rodare.773
https://rodare.hzdr.de/communities/rodare
Creative Commons Attribution 4.0 International
Open Access
<p>All simulation, quantum chemical, experimental and publication data for publication "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC"</p>
<p>Computational data is comprised of simulation inputs/outputs/trajectories/restarts and quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15. </p>
<p>Raw NMR data is uploaded to the Biological Magnetic Resonance Bank (https://bmrb.io/) with accession numbers 50633-36. Outputs from post-processing are included here.</p>
<p>Raw ITC data is included here.</p>
<p>Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.</p>
<p>Classical simulations: CHARMM 43b1<br>
QMMM simulations: CHARMM 38b1/Turbomole 7.3.1<br>
DFT: Turbomole 7.3.1</p>