January 28, 2021 Dataset Open Access

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

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      "name": "Lan\u00edkov\u00e1, Alice"
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      "@id": "https://orcid.org/0000-0002-8013-0336", 
      "@type": "Person", 
      "name": "\u017d\u00eddek, Luk\u00e1\u0161"
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      "@id": "https://orcid.org/0000-0002-0452-3242", 
      "@type": "Person", 
      "name": "Lederer, Franziska"
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  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "name": "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC", 
  "keywords": [
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    "DFT", 
    "MD", 
    "ITC", 
    "NMR"
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  "description": "<p>All simulation, quantum chemical, experimental and publication&nbsp;data for publication &quot;Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC&quot;</p>\n\n<p>Computational data is comprised of simulation inputs/outputs/trajectories/restarts and&nbsp;quantum chemical inputs/outputs for both peptides described in the paper (M3 and C3.15.&nbsp;</p>\n\n<p>Raw NMR data is uploaded to the Biological Magnetic Resonance Bank (https://bmrb.io/) with accession numbers&nbsp;50633-36. Outputs from post-processing are included here.</p>\n\n<p>Raw ITC data is included here.</p>\n\n<p>Publication data (04_GalliumPeptidesPCCP.tar.gz) is entirely in Latex.</p>\n\n<p>Classical simulations: CHARMM 43b1<br>\nQMMM simulations: CHARMM 38b1/Turbomole 7.3.1<br>\nDFT: Turbomole 7.3.1</p>", 
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  "datePublished": "2021-01-28", 
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