Date: 24 March 2026

Time: 15:00 CET

Registration

Abstract

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.

Presenters

Artur Góra

Artur is a professor at Silesian University of Technology in Gliwce, Poland and head of the Tunneling Group, where AQUA-DUCT a software for small molecules tracking was developed.

 

 

 

Agata Raczyńska

Agata holds a double PhD from the Silesian University of Technology and the University of Toulouse, and is a senior member of the Tunneling Group. She worked on the development and testing of AQUA-DUCT, as well as its implementation in various in silico-experimental studies on different enzymes.

 

 

 

Maria Bzówka

Maria obtained her PhD from the Silesian University of Technology, where she studied molecular aspects of protein regulation with a focus on the role of water molecules as mediators of intermolecular interactions. Currently, she is a postdoctoral researcher in the group of Francesco Luigi Gervasio (University of Geneva).

 

 

 

Group website: http://www.tunnelinggroup.pl/

AQUA-DUCT website: https://www.aquaduct.pl/