Dataset Open Access
Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC
Taylor, Corey John;
Schönberger, Nora;
Laníková, Alice;
Patzschke, Michael;
Drobot, Björn;
Žídek, Lukáš;
Lederer, Franziska
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"
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.
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.
Raw ITC data is included here.
Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.
Classical simulations: CHARMM 43b1
QMMM simulations: CHARMM 38b1/Turbomole 7.3.1
DFT: Turbomole 7.3.1
| Name | Size | |
|---|---|---|
|
04_GalliumPeptidesPCCP.tar.gz
md5:787d28b969ed6d073679a078217cd137 |
313.7 MB | Download |
|
C3_15_MD.tar.gz.aa
md5:ba4a307866844b6ae0b8b3e1304d928d |
4.5 GB | Download |
|
C3_15_qchem.tar.gz.aa
md5:e2deee28117ecd9428a8f568f858c015 |
1.4 GB | Download |
|
C3_15_qmmm.tar.gz.aa
md5:b84b074c78e88918e151437d7f6a56a9 |
2.3 GB | Download |
|
ITC.tar.gz
md5:cb948af0faeaf51dde87465d54b9b345 |
5.3 MB | Download |
|
M3_MD.tar.gz.aa
md5:4b84aac380963850e0f2f9ff6c9696c0 |
4.8 GB | Download |
|
M3_qchem.tar.gz.aa
md5:c2fb27a7f7f8f15510602a6a658a386e |
1.9 GB | Download |
|
M3_qmmm.tar.gz.aa
md5:6c983afac7d0e5c976a1fb234aa295f8 |
1.3 GB | Download |
|
NMR.tar.gz
md5:c0fe5f3d4d689d1f5bfb4487e174f513 |
211.3 kB | Download |
| All versions | This version | |
|---|---|---|
| Views | 429 | 429 |
| Downloads | 1,312 | 1,312 |
| Data volume | 2.4 TB | 2.4 TB |
| Unique views | 195 | 195 |
| Unique downloads | 146 | 146 |
- Publication date:
- January 28, 2021
- DOI:
-
- Keyword(s):
- QMMM DFT MD ITC NMR
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-32196 - Referenced by:
https://www.hzdr.de/publications/Publ-32165 - Communities:
- License (for files):
- Creative Commons Attribution 4.0 International