AQUA-DUCT was presented on FEBS congress during speed-talk session Biochemistry and Signaling held on Monday, July 9, 2018.
To facilitate analysis of the behaviour of water (and if necessary other solvent molecules or ligands) we have developed AQUA-DUCT. Here we would like to provide an example of its usage for analysis of water transportation in selected enzymes (epoxide hydrolases and cytochrome p450). An advanced clustering and pathway trimming methods were used for trajectory grouping. An immediate and easy access to statistical data combined with visualisation of water entry clusters and each water molecule trajectory enable detection of transportation pathways, residues controlling access to active sites, preferable flow direction and other features not accessible by other tools.