10.17035/D.2019.0080928584
Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data
Faulkner, Christopher
Cardiff University
Plant, David F
Atomic Weapons Establishemnt, Aldermaston
de Leeuw, Nora H
Cardiff University
Cardiff University
2019
Topology and coordinate files used for simulations. Parameter, coordinate, mol2 and frcmod files are provided for the fentanyl ligand. Production input file is provided. The python scripts used to calculate the number of pore water molecules. Xmgrace files for the creation of the pore water figure.
Computational chemistry
Ion Channels and Transporters
10.1021/acs.biochem.9b00881
The data available here supports the publication "Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study". The data provided here contains Amber topology and coordinate files used for the fentanyl simulations. Parameter, coordinate, mol2 and frcmod files are provided for the fentanyl ligand. The amber production input file is provided which shows the simulation parameters used. The python scripts used to calculate the number of pore water molecules has been included. Xmgrace files for the creation of the pore water figure are included.
English
<100MB
.py, .prmtop, .inpcrd, .mol2, .xvg, .dat, .frcmod, .in
1.0
Engineering and Physical Sciences Research Council (EPSRC)
https://ror.org/0439y7842
EP/R513003/1
DTP 2018-19 Cardiff University