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Repository of molecular dynamics simulations

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605 simulations

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Engine: GROMACS

605 simulations

Bat-SARSr-CoV RATG13 spike receptor binding domain bound with PUS ACE2
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 16 Apr 2020
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with Pangolin ACE2
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 16 Apr 2020
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with MACR ACE2
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 16 Apr 2020
Bat-SARSr-CoV RATG13 spike receptor binding domain bound with FERR ACE2
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 16 Apr 2020
SARS-CoV-2 spike receptor binding domain
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 20 Apr 2020
SARS spike receptor binding domain
Vito Genna
Theoretical model generated using Modeller from the PDB 6vw1
Open
PDB 6VW1CC BY 4.0Published 20 Apr 2020
Parallel GluA3 WT NTD dimer (PDB 3O21, dimer CD) run 3
James Krieger, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 25 Apr 2025
Parallel GluA3 WT NTD dimer (PDB 3O21, dimer CD) run 2
James Krieger, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 25 Apr 2025
Parallel GluA3 WT NTD dimer (PDB 3O21, dimer CD) run 1
James Krieger, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 25 Apr 2025
GluA3 E180A NTD dimer and LBD monomer classical all-atom MD run 2
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 18 Feb 2025
GluA3 E180A NTD dimer and LBD monomer classical all-atom MD run 1
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 18 Feb 2025
GluA3 R163I NTD dimer and LBD monomer classical all-atom MD run 3
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 18 Feb 2025
GluA3 R163I NTD dimer and LBD monomer classical all-atom MD run 2
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 18 Feb 2025
GluA3 R163I NTD dimer and LBD monomer classical all-atom MD run 1
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 18 Feb 2025
GluA3 wt NTD dimer and LBD monomer classical all-atom MD run 3
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025
GluA3 wt NTD dimer and LBD monomer classical all-atom MD run 2
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025
GluA3 wt NTD dimer and LBD monomer classical all-atom MD run 1
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025
GluA3 E180A NTD dimer classical all-atom MD run 3
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025
GluA3 E180A NTD dimer classical all-atom MD run 2
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025
GluA3 E180A NTD dimer classical all-atom MD run 1
James Krieger, Aditya Pokharna, Ingo Greger
300ns all-atom conventional MD simulation of the N-terminal domain dimer from GluA3 AMPA receptor
Open
No structureCC BY 4.0Published 17 Feb 2025

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