Dynarepo 4QCI

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003LQ

Description

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

Starting structure: 4QCIPDB 4QCI(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 chain1,511 atoms92 residues
Total1,511 atoms92 residues
Box dimensions: Dodecahedron
a9.106nm
b9.106nm
c6.479nm

1

Sequence 1Protein · 92 residues

PAMIAECKTR TEVFEISRRL IDRTNANFLV WPPCVEVQRC SGCCNNRNVQ CRPTQVQLRP VQVRKIEIVR KKPIFKKATV TLEDHLACKC ET

3

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DynaRepo Acknowledgements