Research concept

The general theme of our research is focused on the question how small molecule ligands can interfere, act upon or modulate the properties

and function of a protein. Such processes involve the inhibition and/or modulation of enzymes, the activation or blocking of receptors or

receptor complexes or the interference with signaling cascades via the perturbance of protein-ligand or protein-protein recognition interfaces.

Fundamental to all these processes is the specific and selective recognition of mutually interacting biomolecules. Over the years, our research

d. Secbase - combining secondary structural information and folding patterns with ligand binding data

e. Analysis and interference of protein-protein interfaces

2. Development of experimental and computational tools for the discovery and design of specific modulators of protein function

a. Development of scoring functions for docking, scoring and affinity prediction

b. Hot-Spot analysis of binding sites

c. Strategies for lead discovery by virtual screening

3. Experimental and computational approaches towards a better understanding of binding thermodynamics, selectivity and

interaction kinetics including to role of water in ligand binding

a. Thermodynamic analysis of protein-ligand binding

c. Design of inhibitors against family members of serine and aspartyl proteases

d. Structural studies on Shigella-specific pathogenicity factors as a basis for structure-based drug design

e. Design of substrate specificity of biocatalysts, hybrid enzymes, catalysts for click chemistry

5. Crystallographic high-throughput screening for fragments directly on protein crystals to obtain starting points for subsequent drug

development