Dataset Open Access

SIRAH-CoV2 initiative: SARS-CoV-2 helicase (PDB id:6ZSL)

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

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    <dct:title>SIRAH-CoV2 initiative: SARS-CoV-2 helicase (PDB id:6ZSL)</dct:title>
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    <dcat:keyword>COVID-19</dcat:keyword>
    <dcat:keyword>Coarse grain</dcat:keyword>
    <dcat:keyword>Molecular Dynamics</dcat:keyword>
    <dcat:keyword>Simulation</dcat:keyword>
    <dcat:keyword>Drug design</dcat:keyword>
    <dcat:keyword>SARS</dcat:keyword>
    <dcat:keyword>SIRAH</dcat:keyword>
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    <dct:description>&lt;p&gt;This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Helicase protein (PDB id:6ZSL).&amp;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&amp;nbsp;&lt;a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00006"&gt;Machado et al. JCTC 2019&lt;/a&gt;, adding 150 mM NaCl according to&amp;nbsp;&lt;a href="https://pubs.acs.org/doi/10.1021/acs.jctc.9b00953"&gt;Machado &amp;amp; Pantano JCTC 2020&lt;/a&gt;. Parameters for&amp;nbsp;Zinc ions are those&amp;nbsp;reported in&amp;nbsp;&lt;a href="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00160"&gt;Klein et al. 2020&lt;/a&gt;.&lt;/p&gt; &lt;p&gt;The files 6ZSL_SIRAHcg_rawdata_0-4us.tar, 6ZSL_SIRAHcg_rawdata_4-8us.tar, and&amp;nbsp;6ZSL_SIRAHcg_rawdata_8-10us.tar&amp;nbsp;contain&amp;nbsp;all the raw information required to visualize (using&amp;nbsp;VMD), analyze, backmap, and eventually continue the simulations using Amber18 or higher. Step-By-Step tutorials for running, visualizing, and analyzing&amp;nbsp;CG trajectories using&amp;nbsp;&lt;a href="https://academic.oup.com/bioinformatics/article/32/10/1568/1743152"&gt;SirahTools&lt;/a&gt;&amp;nbsp;can be found at www.sirahff.com.&lt;/p&gt; &lt;p&gt;Additionally, the&amp;nbsp;file&amp;nbsp;6ZSL_SIRAHcg_10us_prot.tar&amp;nbsp;contains only the protein coordinates, while&amp;nbsp;6ZSL_SIRAHcg_10us_prot_skip10ns.tar contains one frame every 10ns.&lt;/p&gt; &lt;p&gt;To take a quick look at the trajectory:&lt;/p&gt; &lt;p&gt;1- Untar&amp;nbsp;the file&amp;nbsp;6ZSL_SIRAHcg_10us_prot_skip10ns.tar&lt;/p&gt; &lt;p&gt;2- Open the trajectory on VMD using the command line:&lt;/p&gt; &lt;p&gt;vmd 6ZSL_SIRAHcg_prot.prmtop 6ZSL_SIRAHcg_prot.ncrst 6ZSL_SIRAHcg_prot_10us_skip10ns.nc -e sirah_vmdtk.tcl&lt;/p&gt; &lt;p&gt;Note that you can use normal VMD drawing methods as vdw, licorice, etc.,&amp;nbsp;and coloring by&amp;nbsp;restype, element, name, etc.&amp;nbsp;&lt;/p&gt; &lt;p&gt;This dataset is part of the SIRAH-CoV2&amp;nbsp;initiative.&lt;/p&gt; &lt;p&gt;For further details, please contact Pablo Garay (pgaray@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).&lt;/p&gt;</dct:description>
    <dct:description>{"references": ["Machado et al. JCTC 2019 (DOI: 10.1021/acs.jctc.9b00006)", "Machado &amp; Pantano JCTC 2020 (DOI:10.1021/acs.jctc.9b00953)", "Machado &amp; Pantano Bioinformatics 2016 (DOI:10.1093/bioinformatics/btw020)", "Klein et al. JCIM 2020 (DOI:10.1021/acs.jcim.0c00160)"]}</dct:description>
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November 6, 2020
DOI:
10.5281/zenodo.4250123

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Keyword(s):
COVID-19 Coarse grain Molecular Dynamics Simulation Drug design SARS SIRAH
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