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Proposing Institution

Computer-Chemie-Centrum, Uni Erlangen
Project Manager

Prof. Dr. Tim Clark
Nägelsbachstraße 25
91052 Erlangen
The previous SuperMUC project (Pr94to) demonstrated the power of classical molecular-dynamics simulations using metadynamics sampling techniques to reveal unexpected features of the modes of action of G-protein coupled receptor (GPCR) ligands. An added bonus is that calculated free binding energies have proven to be accurate enough to confirm the simulation results and in future for computer-aided drug design. The techniques developed will now be used to answer three important open questions in GPCR-research; the mechanisms of partial agonism, subtype selectivity and biased agonism. A variety of GPCRs including the β2-adrenergic receptor, muscarinic, opioid and chemokine receptors will be investigated in order to test the generality of the mechanisms found.

Impressum, Conny Wendler