Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
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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
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