research data . Dataset . 2021

SIRAH-CoV2 initiative: T307I Mutation in a SARS-CoV-2 Spike from sub-Antarctic Chile

González-Puelma, Jorge; Aldridge, Jacqueline; Montes de Oca, Marco; Pinto, Mónica; Uribe-Paredes, Roberto; Fernández-Goycoolea, José; Alvarez Saravia, Diego; Álvarez, Hermy; Encina, Gonzalo; Weitzel, Thomas; ...
Open Access English
  • Published: 28 Apr 2021
  • Publisher: Zenodo
Abstract
This dataset contains the trajectories of 10 microseconds-long coarse-grained molecular dynamics simulations of the soluble part of the wild-type spike protein of SARS-CoV2, the single mutant D614G, and the double mutant T307I/D614G. Simulations are based on the PDB structure 6XR8. Loops were completed using the SwissProt sever, and glycans were not included. Simulations were performed using the SIRAH force field 2.0 running with the Gromacs 2018.3 package at the Institut Pasteur de Montevideo under the conditions reported in Machado et al. JCTC 2019, adding 150 mM NaCl according to Machado & Pantano JCTC 2020. The following files in gromacs format are provi...
Subjects
free text keywords: SARS-CoV2, Variants, Covid-19, Coarse-Grained Simulation, Chile, sub-Antarctic
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Zenodo
Dataset . 2021
Provider: Datacite
Open Access
Zenodo
Dataset . 2021
Provider: Datacite
Open Access
Zenodo
Dataset . 2021
Provider: Datacite
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