Dynarepo 2W9E

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Omid Mokhtari;Hamed Khakzad;Yasaman Karami;

MD-A003KX

Description

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

Starting structure: 2W9EPDB 2W9E(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 chain1,601 atoms99 residues
Total1,601 atoms99 residues
Box dimensions: Dodecahedron
a7.112nm
b7.112nm
c4.978nm

1

Sequence 1Protein · 99 residues

LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN FVHDCVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMC ITQYERESQ

3

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DynaRepo Acknowledgements