Dynarepo 3NH7

Open

Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003L5

Description

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

Starting structure: 3NH7PDB 3NH7(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 chain1,265 atoms85 residues
Total1,265 atoms85 residues
Box dimensions: Dodecahedron
a6.634nm
b6.634nm
c4.669nm

1

Sequence 1Protein · 85 residues

PFLKCYCSGH CPDDAINNTC ITNGHCFAII EEDDQGETTL ASGCMKYEGS DFQCKDSPKA QLRRTIECCR TNLCNQYLQP TLPPV

3

36 files

All files

DynaRepo Acknowledgements