Dynarepo 4HWB

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003LF

Description

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

Starting structure: 4HWBPDB 4HWB(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 chain1,797 atoms111 residues
Total1,797 atoms111 residues
Box dimensions: Dodecahedron
a9.355nm
b9.355nm
c6.614nm

1

Sequence 1Protein · 111 residues

VKPDPPHIKN LSFHNDDLYV QWENPQNFIS RCLFYEVEVN NSQTETHNVF YVQEAKCENP EFERNVENTS CFMVPGVLPD TLNTVRIRVK TNKLCYEDDK LWSNWSQEMS I

3

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DynaRepo Acknowledgements