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Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC

Taylor, C. J.; Schönberger, N.; Laníková, A.; Patzschke, M.; Drobot, B.; Žídek, L.; Lederer, F.

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

Keywords: QMMM; DFT; MD; ITC; NMR

  • Reseach data in the HZDR data repository RODARE
    Publication date: 2021-01-28
    DOI: 10.14278/rodare.773
    License: CC-BY-4.0

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Permalink: https://www.hzdr.de/publications/Publ-32196
Publ.-Id: 32196