Data files for computational electrophysiology simulations on HcKCR1_C110A

Structures and input files used for performing computational electrophysiology simulations on HcKCR1_C110A. The description of each folder is as follows:input-structures - models of dark-adapted and laser-flash-illuminated structurestopology - forcefield parameters of retinal, protein, lipids, water, potassium, and chloride ionstrajectory-mdp-files - input files used to run computational electrophysiology simulationstrajectory-output-files - representative trajectories showing ion permeation through the channel (monitor POT8698 and POT387 for outward and inward permeations, respectively)RMSD - data files and script to analyze RMSD variation of the protein backbone atoms本数据集包含用于对HcKCR1_C110A开展计算电生理学模拟所用的结构与输入文件。各文件夹的说明如下： input-structures：暗适应及激光闪光照射状态下的结构模型 topology：视黄醛、蛋白质、脂质、水分子、钾离子及氯离子的力场参数文件 trajectory-mdp-files：用于运行计算电生理学模拟的输入配置文件 trajectory-output-files：展示离子通过通道渗透过程的代表性模拟轨迹（分别通过监测POT8698与POT387以对应外向与内向离子渗透事件） RMSD：用于分析蛋白质主链原子均方根偏差（RMSD，Root Mean Square Deviation）变化的数据集文件与分析脚本