April 30, 2020 Dataset Open Access

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

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{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.3779057", 
  "language": "eng", 
  "title": "SIRAH-CoV2  initiative: NSP16 - NSP10 Complex (PDB id:6W4H)", 
  "issued": {
    "date-parts": [
      [
        2020, 
        4, 
        30
      ]
    ]
  }, 
  "abstract": "<p>This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 NSP16 - NSP10 Complex&nbsp;with Zn ions bound (PDB id: 6W4H).&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;Zinc ions were parameterized as reported in&nbsp;<a href=\"https://pubs.acs.org/doi/10.1021/acs.jcim.0c00160\">Klein et al. 2020</a>.</p>\n\n<p>The file&nbsp;6W4H_SIRAHcg_rawdata.tar&nbsp;contains&nbsp;all the raw information required to visualize (on VMD), analyze,&nbsp;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;6W4H_SIRAHcg_10us_prot_Zn.tar&nbsp;contains only the protein coordinates, while&nbsp;6W4H_SIRAHcg_10us_prot_Zn_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;6W4H_SIRAHcg_10us_prot_Zn_skip10ns.tar</p>\n\n<p>2- Open the trajectory on VMD using the command line:</p>\n\n<p>vmd 6w4h_SIRAHcg_prot.prmtop 6w4h_SIRAHcg_prot.ncrst 6w4h_SIRAHcg_prot_Zn_10us_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 Mart&iacute;n So&ntilde;ora (msonora@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).</p>\n\n<p>&nbsp;</p>", 
  "author": [
    {
      "family": "Mart\u00edn So\u00f1ora"
    }, 
    {
      "family": "Exequiel Barrera"
    }, 
    {
      "family": "Pablo Garay"
    }, 
    {
      "family": "Florencia Klein"
    }, 
    {
      "family": "Mat\u00edas Machado"
    }, 
    {
      "family": "Sergio Pantano"
    }
  ], 
  "version": "SIRAH version 2.2, Amber18", 
  "type": "dataset", 
  "id": "3779057"
}