MD simulations was performed to validate the stability of the docking pose of radafaxine. The solvated MD system of NET complexed with radafaxine was constructed. Protonation states of residues were a
Biased MD simulations of proteins NleC (4Q3J on the protein data bank, PDB), and protealysin (2VQX on the PDB). This data corresponds to the publication "A Type III secretion effector evolved to be m
PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1. PDBs obtained at every 50 ns.
