Category Archives: Event

29Jul/18

AQUA-DUCT event

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.

 

15Jun/18

AQUA-DUCT event

AQUA-DUCT software will be presented in September during seventeenth edition of the European Conference on Computational Biology in Athens in Greece. It will be presented during ECCB 2018 Application Track part of he conference.

The aim of the track is to give a voice to those who apply computational biology in industry, clinics, governmental organizations, and other fields beyond academia. With advanced science and technology finding its ways everywhere, many clinicians, analysts, data scientists have more and more to share with scientists in academia. A plethora of scientists currently works outside of academia, and may not be interested or are sometimes restricted to publish, thus making themselves and their work invisible to the academic community. This track is a platform for presenting such applications, some of which may well be untraditional or otherwise not often heard at academic conferences.