Proteins are dynamic and constantly changing their shape. This flexibility not only presents a challenge to to structure-based drug design approaches but also opportunities for the design of specific compounds with suitable kinetic properties. We are developing methods to model and simulate protein and ligand dynamics in order to identify transient binding pockets in proteins…
Our main aim is to develop and apply computer-aided methods to model, simulate and predict how biomolecules interact. The focus is on the interactions of proteins. The methods make use of three-dimensional macromolecular structures and combine approaches based on physicochemical principles with those of chemo- and bio-informatics.
Some of our projects are described on this page.