Dynarepo 3L5X

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003L1

Description

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

Starting structure: 3L5XPDB 3L5X(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 chain1,650 atoms105 residues
Total1,650 atoms105 residues
Box dimensions: Dodecahedron
a6.596nm
b6.596nm
c4.701nm

1

Sequence 1Protein · 105 residues

STALRELIEE LVNITQNQKA PLCNGSMVWS INLTAGMYCA ALESLINVSG CSAIEKTQRM LSGFCPHKVS AGQFSSLHVR DTKIEVAQFV KDLLLHLKKL FREGR

3

40 files

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DynaRepo Acknowledgements