Modeling and Simulation of GPCRs



October 30, 2014

The superfamily of G-protein-coupled receptors (GPCRs) is particularly relevant in pharmacology. I will present a specific methodology for modelling and simulation of GPCRs implemented in the web-based server GPCR-ModSim ( and a new efficient technique for quantitative predictions of the effects of single point-mutations on ligand binding. I will illustrate these methods with recent applications on ligand binding to adenosine and neuropeptide-Y receptors.

Drug Discovery

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