Overview of Research Fields
Molecular Simulations of Ion Channels
Ion channels are pore-forming membrane proteins which allow ions to flow through the lipid bilayer, leading to the creation of electrical signals in cells. In our research group we use molecular dynamics simulations as a computational microscope to study the function of ion channels and their regulation by other molecules at atomic detail. Structure-based drug discovery and virtual screening are used to search for new ion channel ligands.
Modeling of G Protein Coupled Receptors
G protein-coupled receptors are the largest group of membrane protein receptors and play important roles in many physiological and pathophysiological processes. Proteinase-activated receptors (PARs) constitute a GPCR class with a special activation mechansim and are the therapeutic target for several diseases. In our research we use molecular dynamics simulations to study the function of PARs at atomic level.
Design of Plastic Degrading Enzymes
The enzymatic depolymerization of plastics such polyethylene terephthalate (PET) and polylactic acid (PLA) represents an eco-friendly chemical recycling process. However, enzymes sourced from nature are often not optimized for industrial conditions. In our lab we engineer enzymes to have higher stability and activity, using a combination of wetlab techniques and computational tools such as Rosetta and machine learning.
Biomolecular NMR Spectroscopy
NMR spectroscopy can offer high-resolution insight into the structure and dynamics of proteins and other biomolecules. Our lab develops and applies NMR methods that utilize site-specific tagging of proteins with paramagnetic metal ions and spin labels. These tags are sensitive reporter groups, enabling the study of conformational changes and interactions with drug molecules.
AI for Protein Design
Artifical intelligence methods can assist researchers in designing proteins which are more stable and active than before or have entirely new functions. Our lab explores that capabilities of AI tools and applies them to the design of new-to-nature proteins. Applications range from miniprotein binders to new biocatalysts.
Software for Biomolecular Modeling
Computational tools like AlphaFold and Rosetta can predict highly accurate structures of proteins and protein complexes. Our research aims at further developing these methods, focussing especially on the incorporation of experimental biophysical restraints to guide the structure calculations.