The 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.