May 11, 2020 Dataset Open Access

Florencia Klein; Exequiel Barrera; Pablo Garay; Matías Machado; Martín Soñora; Sergio Pantano

JSON-LD (schema.org) Export

{
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "description": "<p>This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of the co-factor complex of NSP7 and the C-terminal domain of NSP8 from SARS CoV-2 (PDBid:6WIQ).&nbsp;Simulations have been performed using the SIRAH force field running with the Amber18 package at the Uruguayan National Center for Supercomputing (ClusterUY) under the conditions reported in&nbsp;<a href=\"https://pubs.acs.org/doi/10.1021/acs.jctc.9b00006\">Machado et al. JCTC 2019</a>, adding 150 mM NaCl according to&nbsp;<a href=\"https://pubs.acs.org/doi/10.1021/acs.jctc.9b00953\">Machado &amp; Pantano JCTC 2020</a>.&nbsp;</p>\n\n<p>The files 6WIQ_SIRAHcg_rawdata_0-5us.tar, and 6WIQ_SIRAHcg_rawdata_5-10us.tar, contain&nbsp;all the raw information required to visualize (on VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing&nbsp;CG trajectories using&nbsp;<a href=\"https://academic.oup.com/bioinformatics/article/32/10/1568/1743152\">SirahTools</a>&nbsp;can be found at www.sirahff.com.</p>\n\n<p>Additionally, the&nbsp;file&nbsp;6WIQ_SIRAHcg_10us_prot.tar&nbsp;contains only the protein coordinates, while&nbsp;6WIQ_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns.</p>\n\n<p>To take a quick look at the trajectory:</p>\n\n<p>1- Untar&nbsp;the file&nbsp;6WIQ_SIRAHcg_10us_prot_skip10ns.tar</p>\n\n<p>2- Open the trajectory on VMD using the command line:</p>\n\n<p>vmd 6WIQ_SIRAHcg_prot.prmtop 6WIQ_SIRAHcg_prot.ncrst 6WIQ_SIRAHcg_10us_prot_skip10ns.nc -e sirah_vmdtk.tcl</p>\n\n<p>Note that you can use normal VMD drawing methods as vdw, licorice, etc.,&nbsp;and coloring by&nbsp;restype, element, name, etc.&nbsp;</p>\n\n<p>This dataset is part of the SIRAH-CoV2&nbsp;initiative.</p>\n\n<p>For further details, please contact Florencia Klein (fklein@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0003-4099-9907", 
      "@type": "Person", 
      "name": "Florencia Klein"
    }, 
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0002-0388-3078", 
      "@type": "Person", 
      "name": "Exequiel Barrera"
    }, 
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0001-6604-0329", 
      "@type": "Person", 
      "name": "Pablo Garay"
    }, 
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0002-9971-4710", 
      "@type": "Person", 
      "name": "Mat\u00edas Machado"
    }, 
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0003-3872-6117", 
      "@type": "Person", 
      "name": "Mart\u00edn So\u00f1ora"
    }, 
    {
      "affiliation": "Institut Pasteur de Montevideo", 
      "@id": "https://orcid.org/0000-0001-6435-4543", 
      "@type": "Person", 
      "name": "Sergio Pantano"
    }
  ], 
  "url": "https://zenodo.org/record/3820673", 
  "citation": [
    {
      "@id": "https://doi.org/10.1021/acs.jctc.9b00006", 
      "@type": "ScholarlyArticle"
    }, 
    {
      "@id": "https://doi.org/10.1021/acs.jctc.9b00953", 
      "@type": "ScholarlyArticle"
    }
  ], 
  "datePublished": "2020-05-11", 
  "version": "SIRAH version 2.2, Amber18", 
  "keywords": [
    "Coronavirus", 
    "drug design", 
    "simulation", 
    "SIRAH", 
    "coarse-grain", 
    "CoV2 NSP7-NSP8", 
    "SARS"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/759f2c4a-9177-4ef5-8807-f435765854a5/6WIQ_SIRAHcg_10us_prot_skip10ns.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/759f2c4a-9177-4ef5-8807-f435765854a5/6WIQ_SIRAHcg_10us_prot.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/759f2c4a-9177-4ef5-8807-f435765854a5/6WIQ_SIRAHcg_rawdata_0-5us.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/759f2c4a-9177-4ef5-8807-f435765854a5/6WIQ_SIRAHcg_rawdata_5-10us.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.3820673", 
  "@id": "https://doi.org/10.5281/zenodo.3820673", 
  "@type": "Dataset", 
  "name": "SIRAH-CoV2  initiative: co-factor complex of NSP7 and the C-terminal domain of NSP8 from SARS CoV-2 (PDBid:6WIQ)"
}