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