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


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&lt;p&gt;Computational data is comprised of simulation inputs/outputs/trajectories/restarts and&amp;nbsp;quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15.&amp;nbsp;&lt;/p&gt;

&lt;p&gt;Raw NMR data is uploaded to the Biological Magnetic Resonance Bank (https://bmrb.io/) with accession numbers&amp;nbsp;50633-36. Outputs from post-processing are included here.&lt;/p&gt;

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&lt;p&gt;Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.&lt;/p&gt;

&lt;p&gt;Classical simulations: CHARMM 43b1&lt;br&gt;
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