Data from: Common internal allosteric network links anesthetic binding sites in a pentameric ligand-gated ion channel

Joseph T, Mincer JS

Date Published: August 15, 2016

DOI: http://dx.doi.org/10.5061/dryad.sp025

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Title Data for "Common internal allosteric network links anesthetic binding sites in a pentameric ligand-gated ion channel"
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Description This includes the GROMACS files and resulting trajectories for coarse-grained molecular dynamics simulations of Gloeobacter violaceous ion channel (GLIC), with and without the ligands propofol and a generic coarse-grained particle. "Flooded" simulations include many copies of the respective ligand. Single-ligand simulations include the ligand in either transmembrane intrasubunit site in GLIC, or in an extracellular site in GLIC. Production trajectories are named like md{n}_pw.*.xtc. The nopbc.fit versions are postprocessed versions made where necessary, where removal of periodic boundary conditions and fitting on the protein were done.
Download GLIC_manuscript_data.zip (9.721 Gb)
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When using this data, please cite the original publication:

Joseph TT, Mincer JS (2016) Common internal allosteric network links anesthetic binding sites in a pentameric ligand-gated ion channel. PLOS ONE 11(7): e0158795. http://dx.doi.org/10.1371/journal.pone.0158795

Additionally, please cite the Dryad data package:

Joseph T, Mincer JS (2016) Data from: Common internal allosteric network links anesthetic binding sites in a pentameric ligand-gated ion channel. Dryad Digital Repository. http://dx.doi.org/10.5061/dryad.sp025
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