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


Citation
Faulkner C, Plant DF, de Leeuw NH (2019). Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data. Cardiff University. http://doi.org/10.17035/d.2019.0080928584



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2019

Data format: .py, .prmtop, .inpcrd, .mol2, .xvg, .dat, .frcmod, .in

Software Required: All files can be viewed by text editors

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 11

DOI : 10.17035/d.2019.0080928584

DOI URL: http://doi.org/10.17035/d.2019.0080928584


Description

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


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Last updated on 2020-03-03 at 11:57