Dynarepo 7SU1

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003NB

Description

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

Starting structure: 7SU1PDB 7SU1(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 chain1,708 atoms115 residues
Total1,708 atoms115 residues
Box dimensions: Dodecahedron
a7.097nm
b7.097nm
c5.048nm

1

Sequence 1Protein · 115 residues

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

3

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DynaRepo Acknowledgements