Drug Design (Ronald Kühne)

Research

The Molecular Modeling/Ligand design Group is concerned with the study of protein-protein, protein-ligand interactions, and ligand design by computational algorithms involving a wide range of molecular modeling technologies, bioinformatics tools, and expertise in NMR structure calculations.

The main focus is the use of molecular dynamics and simulated annealing approaches to study protein-protein and protein-ligand interactions within the field of G protein-coupled receptors (GPCR) and non-catalytic protein domains involved in signal transduction cascades.

Within this task, the discovery of small molecules or peptides that regulate protein-protein interactions or interact with GPCR’s are of great structural interest and practical importance. These ligands may help to identify the function of the target and may become the scaffold for a combinatorial library. Starting with experimental or calculated complex structures, the ligand discovery process is done using virtual screening methods including complex three-dimensional database searches and virtual docking strategies to built up focused compound libraries for experimental screening or lead optimization.

All group projects are characterized by close cooperation with experimental partners to ensure the direct proof of the developed models and predictions. This closed loop between theoretically derived models and experimental proof is an important prerequisite for  successful application of modeling methods.