GluK2-cis

The 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.

/MD 子目录包含了本文手稿中所提及的5组GluK2-顺式复合物的自由分子动力学（Molecular Dynamics, MD）模拟轨迹。/isomerization 子目录包含了5组从顺式偶氮谷氨酸（cis-gluazo）到反式偶氮谷氨酸（trans-gluazo）的强制切换模拟轨迹。/umbrella-clamshell 子目录包含了复现GluK2-顺式复合物配体结合结构域（Ligand Binding Domain, LBD）蚌壳状运动的伞形采样（Umbrella Sampling）模拟结果所需的全部文件。本数据集可用于复现本文手稿中展示的所有与GluK2-顺式复合物相关的研究结果。