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- GPCR modeling, especially adhesion GPCRs
- Ligand docking (in GPCRs, but also in non-membrane proteins)
G protein-coupled receptors (GPCRs), one of the largest groups of transmembrane proteins, are involved in many different physiological functions. Despite an increasing number of crystal structures computational modeling is still gravely needed. One of my projects focuses on the improvement of orthosteric site modeling in the prior developed RosettaGPCR. With more fitting receptor models the ligand docking can be facilitated and ameliorated which ideally helps guide drug discovery efforts.
The most enigmatic family of these receptors are the adhesion GPCRs for which no precise activation mechanism nor complete structure of an intact member family has been determined to date. Current hypotheses around the activation include the so-called Stachel. However, I am constructing models of ADGRG5 (formerly GPR114) with its long extracellular loops as a role model for understanding the activation and guiding future experiments.