Data from: Molecular dynamics investigation of gluazo, a photo-switchable ligand for the glutamate receptor GluK2

GluK2-transThe subdirectory /MD includes five free MD simulation trajectories of GluK2-trans complex described in the manuscript. The subdirectory /isomerization includes five forced switching simulation trajectories from trans-gluazo to cis-gluazo. The subdirectory /umbrella-clamshell includes the files needed to reproduce the umbrella sampling simulation results of LBD clamshell motions of GluK2-trans complex. This data file could be used to reproduce all the results of GluK2-trans complex presented in the manuscript.GluK2-cisThe subdirectory /MD includes five free MD simulation trajectories of GluK2-cis complex described in the manuscript. The subdirectory /isomerization includes five forced switching simulation trajectories from cis-gluazo to trans-gluazo. The subdirectory /umbrella-clamshell includes the files needed to reproduce the umbrella sampling simulation results of LBD clamshell motions of GluK2-cis complex. This data file could be used to reproduce all the results of GluK2-cis complex presented in the manuscript.GluK2-glutamateThe subdirectory /MD includes five free MD simulation trajectories of GluK2-glutamate complex, which are used as references in the manuscript.