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

<p>Dataset from article &quot;Copper binding leads to increased dynamics in the regulatory N-terminal domain of full-length human copper transporter ATP7B&quot;</p> <p>Contains simulation input files and reduced trajectories.&nbsp;</p> <p>The files are sorted into four folders: reA_apo, reA_holo, reB_apo, reB_holo. Each folder contains the following (types of) files:</p> <p>Topology file:&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;topol.top<br> Index file:&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;index.ndx<br> Production mdp files for each replica: &nbsp;&nbsp; &nbsp;production_rep{i}.mdp<br> Starting structures as .gro files:&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp; &nbsp;ATP7B_E2_re{A/B}_{apo/holo}_rep{i}_start.gro<br> 10 ns step trajectories in .xtc format:&nbsp;&nbsp; &nbsp; &nbsp;ATP7B_E2_re{A/B}_{apo/holo}_rep{i}_trajectory.xtc<br> Folder with equilibration restraints:&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;restraints<br> Folder with topology and forcefield:&nbsp; &nbsp; &nbsp; &nbsp; toppar</p>