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