Dynarepo 4F37

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003LC

Description

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

Starting structure: 4F37PDB 4F37(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 chain1,612 atoms102 residues
Total1,612 atoms102 residues
Box dimensions: Dodecahedron
a8.799nm
b8.799nm
c6.223nm

1

Sequence 1Protein · 102 residues

DAEFRHDSGY EVHHQKSELK NSISDYTEAE FVQLLKEIEK ENVAATDDVL DVLLEHFVKI TEHPDGTDLI YYPSDNRDDS PEGIVKEIKE WRAANGKPGF KQ

3

32 files

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DynaRepo Acknowledgements