Dynarepo 3KR3

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003L0

Description

Antigen from SAbDab, Classical MD simulations, 3 replicates of 500 ns

Starting structure: 3KR3PDB 3KR3(opens in a new tab)
Force field: CHARMM36mTIP3P
Engine: GROMACS 2024.2
Method: Classical MD
Ensemble: NPT
Temperature: 310 K
Timestep: 2 fs
Composition: Molecules of interest
ProteinProtein · 1 chain903 atoms60 residues
Total903 atoms60 residues
Box dimensions: Dodecahedron
a6.134nm
b6.134nm
c4.313nm

1

Sequence 1Protein · 60 residues

SETLCGGELV DTLQFVCGDR GFYFSRPASR VSRRSRGIVE ECCFRSCDLA LLETYCATPA

3

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DynaRepo Acknowledgements