Molecular dynamics simulation trajectories of plasmepsin X

The dataset contains (i) 8 coordinate-continuous Hamiltonian replica exchange molecular dynamics (H-REMD) trajectories along which the inhibitor WM382 unbinds from plasmepsin X and (ii) standard molecular dynamics (MD) trajectories of unbound plasmepsin X. Both types of trajectories were started from the crystal structure of plasmepsin X in complex with WM382 (PDB ID 7tbc), after standard relaxation procedures. For the MD trajectories of unbound plasmepsin X, the inhibitor WM382 was removed prior to relaxation.

The 8 H-REMD trajectories have a length of 1 microsecond each, and the 5 MD trajectories have a length of 2 microseconds. The H-REMD trajectories have been extracted from H-REMD simulations with 20 replicas. On the remaining 12 coordinate-continuous trajectories, WM382 did not unbind from plasmepsin X.