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General information
Name: Bat-SARSr-CoV RATG13 spike receptor binding domain bound with PUS ACE2
Included proteins: Spike, ACE2
Uniprot ID: P0DTC2
Species: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)
PDB ID: 6VW1
Description: Theoretical model generated using Modeller from the PDB 6vw1
Extracted from: BioExcel (ID: MCV1900017)
Author: Vito Genna
Submission date: October 22, 2020
System setup
Ligands: None
Membrane composition: None
Solvent type: None
Total number of atoms: 12589
Simulation details
Software and version: GROMACS 2019.1
Time step : 2.0 fs
Delta : 0.1 ns
Replicates: 1
Accumulated simulation time: 0.2001 µs
References
SARS-CoV-2 Inhibition, Host Selection and Next-Move Prediction Through High-Performance Computing. Vito Genna1, Adam Hospital1 and Modesto Orozco1,2
1. Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology,C/ Baldiri Reixac 10-12, Barcelona 08028, Spain
2. Department of Biochemistry and Biomedicine, University of Barcelona, Barcelona 08028, Spain
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