Dataset of molecular structures of PNAS article " Ca2+ permeation through C-terminal cleaved, but not full-length human Pannexin1 hemichannels, mediates cell death"

The PMFWT_91_80.tar.gz file contains the WT molecular system described in the cited article. Briefly, the package contains the structure and topology files for AMBER software, along with configuration files to run Umbrella Sampling method and calculation of PMF of a Ca+2 ion traslocating the human pannexin channel (WT). The TRUCWT_91_80.tar.gz file contains the truncated molecular system described in the cited article. Briefly, the package contains the structure and topology files for AMBER software, along with configuration files to run Umbrella Sampling method and calculation of PMF of a Ca+2 ion traslocating the truncated human pannexin channel as described in the article. Two NetCDF trajectories (*.nc) of a single PMF window are provided for each system.

PMFWT_91_80.tar.gz 文件包含了所引用文献中描述的野生型（Wild Type, WT）分子系统。简要而言，该压缩包包含适用于AMBER软件的结构文件与拓扑文件，以及用于运行伞形采样（Umbrella Sampling）方法、计算钙离子（Ca²+）易位过人源泛连接蛋白通道（WT）的平均力势（Potential of Mean Force, PMF）的配置文件。
TRUCWT_91_80.tar.gz 文件包含了所引用文献中描述的截短型分子系统。简要而言，该压缩包包含适用于AMBER软件的结构文件与拓扑文件，以及用于运行伞形采样方法、计算本文中描述的钙离子易位过人源截短型泛连接蛋白通道的平均力势的配置文件。
每个系统均提供了单个平均力势窗口的两份NetCDF格式轨迹文件（*.nc）。