Connexin 46 and connexin 50 gap junction channel properties are shaped by structural and dynamic features of their N-terminal domains

Provided are reduced trajectories (.dcd) of the MD simulations -- each trajectory has 100 ps/frame with only protein and ion atoms remaining. Each set of trajectories are accompanied by a protein structure file (.psf) which is required to visualize the trajectories in VMD. Additionally, the z-trajectories of each intracellular ion (2 ps/frame) are provided in zipped files.

To re-create the potentials of mean force (PMF) in Yue & Haddad et al., use the scripts provided with the paper (https://github.com/reichow-lab/Yue-Haddad_et-al.JPhysiol2021):

python3 GapJ_Analysis.py "Cx46_Ace_Produc-1_POT_*"

Choose a bin size in Å (3)

Choose an output name (Cx46_Ace)

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Choose time (ps) / frame (2)

Choose column from file (1)

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