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.gzE204A_Input_Ouput.tar.gzR111A_Input_Ouptut.tar.gzWT 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. Related publication: F. Comitani, V. Limongelli, and C. Molteni, “The free energy landscape ofGABA binding to a pentameric ligand-gated ion channel and its disruption bymutations,” Journal of Chemical Theory and Computation, vol. 12, pp. 3398-3406, July 2016, doi: 10.1021/acs.jctc.6b00303The 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]