Principal Investigator:
Timothy Clark
, Friedrich-Alexander-Universität Erlangen-Nürnberg, Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials
HPC Platform used:
SuperMUC, SuperMUC-NG
Local Project ID:
pr74su
The approximately 800 G-protein coupled receptors (GPCRs) in the human genome regulate communication across cell walls. They are targeted by approximately 40% of all marketed drugs. The project uses molecular-dynamics (MD) simulations to investigate ligand binding and receptor activation processes in GPCRs. An activation index for Class A GPCRs has been developed from a series of µsec molecular-dynamics simulations and tested for 275 published X-ray structures. Binding of the α-domain of G proteins to GPCRs has also been characterized in detail. Metadynamics simulations in conjunction with unbiased MD simulations demonstrated the effect of mutations on the GPCR-ligand interaction in the histamine H1 receptor.
