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