research data . Dataset . 2020

SIRAH-CoV2 initiative: Papain-like Protease (PDB id:6W9C)

Klein, Florencia; Barrera, Exequiel; Garay, Pablo; Machado, Matías; Soñora, Martín; Pantano, Sergio;
Open Access English
  • Published: 25 Apr 2020
  • Publisher: Zenodo
Abstract
<p>This dataset contains the trajectory of a 10 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV2 Papain-like protease in its APO form with Zn ions bound (PDB id: 6W9C).&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&n...
Subjects
free text keywords: Coronavirus, drug design, simulation, SIRAH, coarse-grain, CoV2 Papain-like Protease, COVID-19, SARS, Molecular Dynamics
Communities
COVID-19
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Dataset . 2020
Provider: Zenodo
Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Datacite
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