Dataset of "Unveiling the gating mechanism of CRAC channel: a computational study"

Molecular Dynamics simulation trajectories of CRAC ion channel. All of the trajectories can be visualized using the topology file CRAC_topol.prmtop. Three trajectories refer to equilibrium simulations of the closed state of the channel PDB: 4HKR (4HKR_equil_100ns.dcd) and of the two putative open states PDB: 6BBF (6BBF_equil_100ns.dcd) and PDB ID: 6AKI (6AKI_equil_100ns.dcd). The remaining two trajectories refer to Targeted Molecular Dynamics simulations steering the molecular system from the closed to the open state (TMD_C_to_O_100ns.dcd) and from the open to the closed state (TMD_O_to_C_500ns.dcd). All simulations have been performed with the NAMD 2.11b2 suite of programs using the Amber ff15ipq force field for the protein, the Lipid17 force field for the phospholipids and the SPC/E water model.CRAC离子通道的分子动力学（Molecular Dynamics, MD）模拟轨迹数据集。所有轨迹均可通过拓扑文件CRAC_topol.prmtop进行可视化。其中3条轨迹为该通道闭合状态的平衡模拟：对应蛋白质数据库（Protein Data Bank，PDB）条目4HKR的轨迹为4HKR_equil_100ns.dcd，另外两条对应推定开放状态的轨迹分别为PDB条目6BBF的6BBF_equil_100ns.dcd，以及PDB条目6AKI的6AKI_equil_100ns.dcd。剩余2条轨迹为定向分子动力学（Targeted Molecular Dynamics, TMD）模拟轨迹，分别用于将分子系统从闭合状态转换至开放状态（TMD_C_to_O_100ns.dcd），以及从开放状态转换回闭合状态（TMD_O_to_C_500ns.dcd）。所有模拟均通过NAMD 2.11b2软件套件完成，其中蛋白质采用Amber ff15ipq力场、磷脂采用Lipid17力场，溶剂水采用SPC/E水模型。