Copper binding leads to increased dynamics in the regulatory N-terminal domain of full-length human copper transporter ATP7B
Authors/Creators
- 1. Umeå University Department of Chemistry
- 2. University of Copenhagen Department of Biomedical Sciences
- 3. Lund University Department of Experimental Medical Science
Description
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