research data . Dataset . 2020

SIRAH-CoV2 initiative: S1 Receptor Binding Domain in complex with human antibody CR3022 (PDBid: 6W41)

Soñora, Martín; Barrera, Exequiel; Garay, Pablo; Klein, Florencia; Machado, Matías; Pantano, Sergio;
Open Access English
  • Published: 30 Apr 2020
  • Publisher: Zenodo
Abstract
<p>This dataset contains the trajectory of a 12 microseconds-long coarse-grained molecular dynamics simulation of SARS-CoV-2 receptor binding domain in complex with a human antibody CR3022 (PDB id: 6W41).&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>. Glycans have been removed from the struct...
Subjects
free text keywords: Coronavirus, drug design, simulation, SIRAH, coarse-grain, CoV2 RBD, SARS, antibody
Communities
COVID-19
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Zenodo
Dataset . 2020
Provider: Datacite
Zenodo
Dataset . 2020
Provider: Zenodo
Zenodo
Dataset . 2020
Provider: Datacite
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