The Free Energy Landscape of GABA Binding to a Pentameric Ligand-Gated Ion Channel and Its Disruption by Mutations – Data

List of data files: WT_Input_Output.tar.gz E204A_Input_Ouput.tar.gz R111A_Input_Ouptut.tar.gz WT Trajectories (.dcd) E204A Trajectories (.dcd) R111A Trajectories (.dcd)
The data are divided in three projects. WT: files related to the wild-type RDL receptor; E204A: files related to the Glu204Ala mutant; R111A: files related to the Arg111Ala mutant.
The simulations were run with the NAMD 2.9 molecular dynamics package and the metadynamics PLUMED 1.3 plug-in.

*_Input_Output.tar.gz contain the input and output files for each project for the simulations. Multiple files with the same extension are numbered in sequential order.

For a full description of the data please see the accomplanying ReadMe file.
The Input-Output files are availalbe to download directly (see links). Due to their size the Trajectory files are stored separately. Requests to access those files should be sent to [e-mail]

Related publication: F. Comitani, V. Limongelli, and C. Molteni, “The free energy landscape of
GABA binding to a pentameric ligand-gated ion channel and its disruption by
mutations,” Journal of Chemical Theory and Computation, vol. 12, pp. 3398-3406, July 2016, doi: 10.1021/acs.jctc.6b00303