Copper binding leads to increased dynamics in the regulatory N-terminal domain of full-length human copper transporter ATP7B

Dataset from article "Copper binding leads to increased dynamics in the regulatory N-terminal domain of full-length human copper transporter ATP7B"

Contains simulation input files and reduced trajectories. 

The files are sorted into four folders: reA_apo, reA_holo, reB_apo, reB_holo. Each folder contains the following (types of) files:

Topology file:                                           topol.top
Index file:                                                 index.ndx
Production mdp files for each replica:     production_rep{i}.mdp
Starting structures as .gro files:              ATP7B_E2_re{A/B}_{apo/holo}_rep{i}_start.gro
10 ns step trajectories in .xtc format:      ATP7B_E2_re{A/B}_{apo/holo}_rep{i}_trajectory.xtc
Folder with equilibration restraints:         restraints
Folder with topology and forcefield:        toppar