Characterization of a novel nicotinic acetylcholine receptor subtype preferentially sensitive to biogenic amines

Authors: Eleanor L. Mitchell, Emily B. Armstrong, Franco Viscarra, Isabel Bermudez, Philip C. Biggin, James A. Goodchild and Andrew K. Jones.

Reference DOI: placeholder for when its published

Contents:

• REST_*: Contains files for the replica exchange simulation with bee alpha5 WT/mutants with either dopamine or acetylcholine
  • plumed.dat: Contains the plumed input file with the FB restraint for the ligand
  • prepare_replicas.bash: Script to prepare topologies for the REST simulation
  • hot.top: Topology ready for tempering with plumed partial tempering.
  • md.mdp: Contains the parameters for the MD simulation
  • npt.gro: Starting coordinates for the simulation
  • analysis
    • cluster: RMSD based clustering of the target simulation
  • 0: Contains the files for the first replica (target temperature 310K)
    • topol0.top: Topology file for replica 0
    • clean.xtc: Trajectory file for replica 0 dt = 100ps / no solvent
    • clean.gro: Coordinate file for replica 0 no solvent