Research in our lab is exploring the structural and dynamical properties of proteins using combined computational and experimental approaches. We develop and apply molecular modeling methods such as ROSETTA and molecular dynamics simulation with the following major goals in mind:
Determining the structure and dynamics of proteins and protein complexes from sparse experimental data.
Understanding the molecular mechanisms of signaling in membrane proteins and their regulation by auxiliary subunits.
Investigating the interaction of small molecules and peptides with proteins in order to understand the modulation of protein function and to design new molecule substrates and probes.
In-silico experiments are coupled with biophysical experiments, which we pursue in our laboratory or in collaboration with other scientists. Our experimental approaches rely on reporter group techniques (e.g., NMR and EPR spectroscopy), which help us to measure distances over several nanometers in proteins and capture the intricate structural flexibility of proteins.
Current applications focus on membrane protein receptors and ion channels, the design of plastic-degrading enzymes, and the use of NMR for characterizing protein-ligand interactions.
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