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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, Corey John; Schönberger, Nora; Laníková, Alice; Patzschke, Michael; Drobot, Björn; Žídek, Lukáš; Lederer, Franziska

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    <dct:description>&lt;p&gt;All simulation, quantum chemical, experimental and publication&amp;nbsp;data for publication &amp;quot;Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC&amp;quot;&lt;/p&gt; &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; &lt;p&gt;Raw ITC data is included here.&lt;/p&gt; &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; QMMM simulations: CHARMM 38b1/Turbomole 7.3.1&lt;br&gt; DFT: Turbomole 7.3.1&lt;/p&gt;</dct:description>
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Publication date:
January 28, 2021
DOI:
10.14278/rodare.774

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QMMM DFT MD ITC NMR
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