SIRAH-CoV2 initiative: SARS-Cov2 Spike´s RBD / ACE2-B0AT1 complex (PDB id:6M17)

<p>This dataset contains the trajectory of a 3 microseconds-long coarse-grained molecular dynamics simulation of the hexameric complex between SARS-CoV2 Spike&acute;s RBD, ACE2, and B0AT1 &nbsp;(PDB id: 6M17).&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> <p>The files 6M17_SIRAHcg_rawdata_0-1.tar, &nbsp;6M17_SIRAHcg_rawdata_1-2.tar, and 6M17_SIRAHcg_rawdata_2-3.tar&nbsp;contain&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> <p>Additionally, the&nbsp;file&nbsp;6M17_SIRAHcg_3us_prot.tar&nbsp;contains only the protein coordinates, while&nbsp;6M17_SIRAHcg_3us_prot_skip10ns.tar contains one frame every 10ns.</p> <p>To take a quick look at the trajectory:</p> <p>1- Untar&nbsp;the file&nbsp;6M17_SIRAHcg_10us_prot_skip10ns.tar</p> <p>2- Open the trajectory on VMD 1.9.3 using the command line:</p> <p>vmd 6M17_SIRAHcg_prot.prmtop 6M17_SIRAHcg_prot.ncrst 6M17_SIRAHcg_3us_prot_skip10ns.nc -e sirah_vmdtk.tcl</p> <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> <p>This dataset is part of the SIRAH-CoV2&nbsp;initiative.</p> <p>For further details, please contact Florencia Klein (fklein@pasteur.edu.uy) or Sergio Pantano (spantano@pasteur.edu.uy).</p>