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本数据集涵盖为解析CLC^F型F⁻/H⁺反向转运蛋白（CLC^F F^-/H^+ antiporter protein）转运机制所开展的全原子分子动力学（All Atom Molecular Dynamics）模拟与伞形采样（Umbrella Sampling）模拟的输入文件及结构文件。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Glu_ext（胞外谷氨酸）与Glu_int（胞内谷氨酸）的不同质子化状态组合；同时包含用于Amber20运行该模拟的输入文件。2. 伞形采样（Umbrella Sampling）：与AA-MD类似，针对不同质子化状态设有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；同时包含用于Amber20运行该模拟的输入文件。