Dynarepo 4KHT

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003LJ

Description

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

Starting structure: 4KHTPDB 4KHT(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 chain1,100 atoms66 residues
Total1,100 atoms66 residues
Box dimensions: Dodecahedron
a12.202nm
b12.202nm
c8.621nm

1

Sequence 1Protein · 66 residues

CCGGIKKEIE AIKKEQEAIK KKIEAIEKEL SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARIL

3

36 files

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DynaRepo Acknowledgements