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

Ardiles, ÁlvaroÁlvaroArdilesSaez, JuanJuanSaezSalgado, MagdielMagdielSalgadoMarquez-Miranda, ValeriaValeriaMarquez-MirandaFerrada, LucianoLucianoFerradaRojas, MaximilianoMaximilianoRojasPoblete-Flores, GonzaloGonzaloPoblete-FloresGonzález-Nilo, Fernando DaniloFernando DaniloGonzález-NiloArdiles, AlvaroAlvaroArdilesSáez, Juan CarlosJuan CarlosSáez2026-03-242026-03-242024-05-2810.5281/zenodo.11372363https://cris-uv-2.scimago.es/handle/123456789/8802The 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.Dataset of molecular structures of PNAS article " Ca2+ permeation through C-terminal cleaved, but not full-length human Pannexin1 hemichannels, mediates cell death"dataset