Bioexcel webinar: AQUA-DUCT – solvent tracking software, from protein engineering to drug design

Date: Mar 24th, 2026, 15:00 CEST / 16:00 EEST

The study of the interior of biomolecules is still a challenging task due to the ephemeral character of tunnels, voids and cavities While experimental techniques provide invaluable structural information, they often offer limited access to the dynamic accessibility of internal pathways and molecular transport processes. Therefore, during the workshop we will be presenting a concise overview of several studies conducted over the past few years using solvent tracking software. This will be accompanied by an explanation of the technical background of the tool and practical training. The webinar will provide insight and understanding into the function and evolution of proteins, facilitating enzyme redesign and drug discovery. We will demonstrate how to access to information about protein interior and small molecules flow direction, how to identify regions in enzymes where small molecules are stuck or trapped. We will provide an examples, how the analysis of water behaviour can help with understand the enzymatic reaction mechanism, and how it can help with drug design and discovery.

Speakers: Artur Góra, Agata Raczyńska

Duration: 1 Hour

Webinar will be hosted on ZOOM (install the latest Zoom application before the webinar)