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


JSON-LD (schema.org) Export

{
  "@id": "https://doi.org/10.14278/rodare.774", 
  "keywords": [
    "QMMM", 
    "DFT", 
    "MD", 
    "ITC", 
    "NMR"
  ], 
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "url": "https://rodare.hzdr.de/record/774", 
  "identifier": "https://doi.org/10.14278/rodare.774", 
  "datePublished": "2021-01-28", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0003-2535-9514", 
      "@type": "Person", 
      "name": "Taylor, Corey John"
    }, 
    {
      "@id": "https://orcid.org/0000-0003-1117-5167", 
      "@type": "Person", 
      "name": "Sch\u00f6nberger, Nora"
    }, 
    {
      "affiliation": "Masaryk University", 
      "@type": "Person", 
      "name": "Lan\u00edkov\u00e1, Alice"
    }, 
    {
      "@id": "https://orcid.org/0000-0003-3125-1278", 
      "@type": "Person", 
      "name": "Patzschke, Michael"
    }, 
    {
      "@id": "https://orcid.org/0000-0003-1245-0466", 
      "@type": "Person", 
      "name": "Drobot, Bj\u00f6rn"
    }, 
    {
      "affiliation": "Masaryk University", 
      "@id": "https://orcid.org/0000-0002-8013-0336", 
      "@type": "Person", 
      "name": "\u017d\u00eddek, Luk\u00e1\u0161"
    }, 
    {
      "@id": "https://orcid.org/0000-0002-0452-3242", 
      "@type": "Person", 
      "name": "Lederer, Franziska"
    }
  ], 
  "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>", 
  "distribution": [
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/04_GalliumPeptidesPCCP.tar.gz", 
      "@type": "DataDownload", 
      "fileFormat": "gz"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/C3_15_MD.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/C3_15_qchem.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/C3_15_qmmm.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/ITC.tar.gz", 
      "@type": "DataDownload", 
      "fileFormat": "gz"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/M3_MD.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/M3_qchem.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/M3_qmmm.tar.gz.aa", 
      "@type": "DataDownload", 
      "fileFormat": "aa"
    }, 
    {
      "contentUrl": "https://rodare.hzdr.de/api/files/58765336-3dd1-4f71-a4c9-acb466aabb6d/NMR.tar.gz", 
      "@type": "DataDownload", 
      "fileFormat": "gz"
    }
  ], 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-32196"
  ], 
  "name": "Investigation of the structure and dynamics of Gallium binding to high-affinity peptides elucidated by multi- scale simulation, quantum chemistry, NMR and ITC", 
  "@type": "Dataset", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "@context": "https://schema.org/"
}
429
1,312
views
downloads
All versions This version
Views 429429
Downloads 1,3121,312
Data volume 2.4 TB2.4 TB
Unique views 195195
Unique downloads 146146

Share

Cite as