Water will find a way: transport through narrow tunnels in hydrolases (Hal protein)

<strong>Water will find a way: transport through narrow tunnels in hydrolases (Hal protein)</strong> <br> The input files and results used for the paper “<em>Water will find a way: transport through narrow tunnels in hydrolases</em>” are separated in the different folders depending the stage they belong to. <strong>01_Simulations.tar.gz:</strong> All the files used to get the data employing Molecular Dynamics simulations. <strong>02_Caver.tar.gz:</strong> Caver config used together with the Divide-and-conquer approach to study protein tunnels in long molecular dynamics simulations method (https://doi.org/10.1016/j.mex.2022.101968), and after re-clustering as described in the methods section of the paper. <strong>03_Aquaduct.tar.gz:</strong> Aquaduct results for all the MD trajectories. <strong>04_TransportTools.tar.gz:</strong> TransportTools results (https://doi.org/10.1093/bioinformatics/btab872). <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. <strong>Files</strong> <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. <strong>Hal.dat</strong> Parsed database of transport events for Hal system. Command used: <em>python3 01_build_database.py -c 04_TransportTools/Hal_tt.ini -o Hal.dat</em>