Dynarepo 7SU0

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003JR

Description

Antigen from Zhao test set, Classical MD simulations, 3 replicates of 500 ns

Starting structure: 7SU0PDB 7SU0(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 chain1,727 atoms116 residues
Total1,727 atoms116 residues
Box dimensions: Dodecahedron
a7.42nm
b7.42nm
c5.213nm

1

Sequence 1Protein · 116 residues

AMHVAQPAVV LASSRGIASF VCEYASPGKA TEVRVTVLRQ ADSQVTEVCA ATYMMGNELT FLDDSICTGT SSGNQVNLTI QGLRAMDTGL YICKVELMYP PPYYLGIGNG TQIYVI

3

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DynaRepo Acknowledgements