Uncovering the Mechanism of the Proton-Coupled Fluoride Transport in the CLCF Antiporter

Input and structure files for the All Atom Molecular Dynamics simulations and Umbrella Sampling simulations performed to determine the transport mechanism of the CLC^F F^-/H⁺antiporter protein. The tar file contains two directories: 1. AA-MD: 4 sets of prmtop and inpcrd files representing each combination of protonation states for Glu_ext and Glu_int. Also contains the input files used to run the simulations in Amber20 2. Umbrella Sampling: Similar to AA-MD, there are 4 sets of files for the differing protonation states, but each set contains 47 separate prmtop and inpcrd files, one for each window used in the umbrella sampling simulations. Also contains the input files used to run the simulations in Amber20本数据集为用于解析CLC_F型F⁻/H⁺反向转运蛋白转运机制的全原子分子动力学（All Atom Molecular Dynamics）模拟与伞形采样（Umbrella Sampling）模拟所需的输入与结构文件。该tar压缩包包含两个目录： 1. AA-MD：包含4组prmtop与inpcrd文件，分别对应细胞外谷氨酸（Glu_ext）与细胞内谷氨酸（Glu_int）的质子化状态组合；同时附带用于在Amber20软件中运行该模拟的输入文件。 2. 伞形采样（Umbrella Sampling）：与AA-MD类似，同样针对4种不同的质子化状态提供了4组文件，但每组文件包含47个独立的prmtop与inpcrd文件，分别对应伞形采样模拟中使用的每个窗口；同时也附带用于在Amber20软件中运行该模拟的输入文件。