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.<br> <br> To re-create the potentials of mean force (PMF) in Yue &amp; Haddad et al., use the scripts provided with the paper (https://github.com/reichow-lab/Yue-Haddad_et-al.JPhysiol2021):<br> <br> <pre><code class="language-bash">python3 GapJ_Analysis.py "Cx46_Ace_Produc-1_POT_*"</code></pre> Choose a bin size in Å (3) Choose an output name (Cx46_Ace) Choose option (M) Choose time (ps) / frame (2) Choose column from file (1) Choose bin_min/bin_max(auto)