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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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{
  "id": "774", 
  "title": "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC", 
  "publisher": "Rodare", 
  "issued": {
    "date-parts": [
      [
        2021, 
        1, 
        28
      ]
    ]
  }, 
  "type": "dataset", 
  "language": "eng", 
  "DOI": "10.14278/rodare.774", 
  "author": [
    {
      "family": "Taylor, Corey John"
    }, 
    {
      "family": "Sch\u00f6nberger, Nora"
    }, 
    {
      "family": "Lan\u00edkov\u00e1, Alice"
    }, 
    {
      "family": "Patzschke, Michael"
    }, 
    {
      "family": "Drobot, Bj\u00f6rn"
    }, 
    {
      "family": "\u017d\u00eddek, Luk\u00e1\u0161"
    }, 
    {
      "family": "Lederer, Franziska"
    }
  ], 
  "abstract": "<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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