Water will find its way: transport through narrow tunnels in hydrolases (hEpx protein)

<p><strong>Water will find its way: transport through narrow tunnels in hydrolases (hEpx protein)</strong></p> <p>The input files and results used for the paper "<em>Water will find its way: transport through narrow tunnels in hydrolases</em>" are separated in the different files depending the stage they belong to.</p> <ol> <li><strong>01_Simulations.tar.gz:</strong> All the files used to get the data employing Molecular Dynamics simulations.</li> <li><strong>02_Caver.tar.gz:</strong> Caver config used together with the "<em>Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations"</em> method (https://doi.org/10.1016/j.mex.2022.101968), and after re-clustering as described in the methods section of the paper.</li> <li><strong>03_Aquaduct.tar.gz:</strong> Aquaduct results for all the MD trajectories.</li> <li><strong>04_TransportTools.tar.gz:</strong> TransportTools results for hEpx and E470G systems together, since we employed the comparative approach to analyze the results with TransportTools (https://doi.org/10.1093/bioinformatics/btab872).</li> <li><strong>05_WaterAnalysis.tar.gz:</strong> The results from the exact matching analysis were parsed to perform H-bond analysis. Here are the PDBs where the *minimum sphere event* is present. Also the txt files with the results from the H-bond analysis are here.</li> </ol> <p><strong>Files</strong></p> <ol> <li><strong>01_build_database.py</strong> Python3 script to parse the results from the exact matching analysis from TransportTools into a dictionary of transport events. For more detailed information read the script documentation.</li> <li><strong>hEpx_E470G.dat</strong> Parsed database of transport events for hEpx_E470G system. Command used: <em>python3 01_build_database.py -c 04_TransportTools/hEpx_E470G_tt.ini -o hEpx_E470G.dat</em></li> </ol> <p>&nbsp;</p>