Dataset Open Access

SIRAH-CoV2 initiative: S1 Receptor Binding Domain in complex with human antibody CR3022 (PDBid: 6W41)

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


JSON-LD (schema.org) Export

{
  "inLanguage": {
    "alternateName": "eng", 
    "@type": "Language", 
    "name": "English"
  }, 
  "description": "<p>This dataset contains the trajectory of a 12 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV-2 receptor binding domain in complex with a human antibody CR3022 (PDB id: 6W41).&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>. Glycans have been removed from the structures.</p>\n\n<p>The file&nbsp;6W41_SIRAHcg_rawdata.tar contains 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;6W41_SIRAHcg_12us_prot.tar&nbsp;contains only the protein coordinates, while&nbsp;6W41_SIRAHcg_12us_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;6W41_SIRAHcg_12us_prot_skip10ns.tar</p>\n\n<p>2- Open the trajectory on VMD using the command line:</p>\n\n<p>vmd 6w41_SIRAHcg_prot.prmtop 6w41_SIRAHcg_prot.ncrst 6w41_SIRAHcg_prot_12us_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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "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/0000-0002-0388-3078", 
      "@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/0000-0003-4099-9907", 
      "@type": "Person", 
      "name": "Florencia Klein"
    }, 
    {
      "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/0000-0001-6435-4543", 
      "@type": "Person", 
      "name": "Sergio Pantano"
    }
  ], 
  "url": "https://zenodo.org/record/3779002", 
  "datePublished": "2020-04-30", 
  "version": "SIRAH version 2.2, Amber18", 
  "keywords": [
    "Coronavirus", 
    "drug design", 
    "simulation", 
    "SIRAH", 
    "coarse-grain", 
    "CoV2 RBD", 
    "SARS", 
    "antibody"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
    {
      "contentUrl": "https://zenodo.org/api/files/306798ef-e679-4c34-981f-ecc999cf3ffd/6W41_SIRAHcg_12us_prot_skip10ns.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/306798ef-e679-4c34-981f-ecc999cf3ffd/6W41_SIRAHcg_12us_prot.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }, 
    {
      "contentUrl": "https://zenodo.org/api/files/306798ef-e679-4c34-981f-ecc999cf3ffd/6W41_SIRAHcg_rawdata.tar", 
      "encodingFormat": "tar", 
      "@type": "DataDownload"
    }
  ], 
  "identifier": "https://doi.org/10.5281/zenodo.3779002", 
  "@id": "https://doi.org/10.5281/zenodo.3779002", 
  "@type": "Dataset", 
  "name": "SIRAH-CoV2  initiative: S1 Receptor Binding Domain in complex with human antibody CR3022 (PDBid: 6W41)"
}
549
11
views
downloads
All versions This version
Views 549549
Downloads 1111
Data volume 25.4 GB25.4 GB
Unique views 510510
Unique downloads 1010

Share

Cite as