research data . Dataset . 2020

SIRAH-CoV2 initiative: Nucleocapsid protein N-terminal RNA binding domain (PDB id:6M3M)

Florencia Klein; Exequiel Barrera; Pablo Garay; Matías Machado; Martín Soñora; Sergio Pantano;
Open Access English
  • Published: 17 Apr 2020
  • Publisher: Zenodo
Abstract
<p>This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Nucleocapsid protein N-terminal RNA binding domain (PDB id:6M3M).&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> <p>The files 6M3M_SIRAHcg_rawdata.tar&nbsp;con...
Subjects
free text keywords: Coronavirus, drug design, simulation, SIRAH, coarse-grain, CoV2 nucleocapsid, COVID-19, SARS
Communities
COVID-19
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Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Zenodo
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