Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data

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.  

Research results based upon these data are published at http://doi.org/ 10.1021/acs.biochem.9b00881