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

Files (16.5 GB)
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
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