Water will find a way: transport through narrow tunnels in hydrolases (Hal protein) The input files and results used for the paper “Water will find a way: transport through narrow tunnels in hydrolases” are separated in the different folders depending the stage they belong to. 01_Simulations.tar.gz: All the files used to get the data employing Molecular Dynamics simulations. 02_Caver.tar.gz: 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. 03_Aquaduct.tar.gz: Aquaduct results for all the MD trajectories. 04_TransportTools.tar.gz: TransportTools results (https://doi.org/10.1093/bioinformatics/btab872). 05_WaterAnalysis.tar.gz: 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. Files 01_build_database.py 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. Hal.dat Parsed database of transport events for Hal system. Command used: python3 01_build_database.py -c 04_TransportTools/Hal_tt.ini -o Hal.dat

This work was supported by the National Science Centre, Poland (grant no. 2017/26/E/NZ1/00548). The computations were performed at the Poznan Supercomputing and Networking Center. C.S-B. and A.S.T. are recipients of a scholarship associated with the POWER project (grant nos. POWR.03.02.00-00-I022/16 and POWR.03.02.00-00-I006/17, respectively). This repository is part of the paper "Water will find a way: transport through narrow tunnels in hydrolases", and the other repositories associated to it are Epx (10.5281/zenodo.7966059), hEpx (10.5281/zenodo.7965661), Lip (10.5281/zenodo.7966092) and E470G (10.5281/zenodo.7965881)