Hybrid molecular mechanics/coarse-grained simulations

LUCIANA CAPECE; MICHAEL LEGUÈBE ; CHUONG NGUYEN ; ALEJANDRO GIORGETTI; PAOLO CARLONI

Lausanne

Workshop; Molecular Simulations of Membrane Proteins: From Biophysics to Pharmacological Applications.; 2012

CECAM

G-protein coupled receptors (GPCRs) are involved in an enormous number of biochemical processes at the cell membrane. They comprise the largest membrane protein superfamily across eukaryotes (Rompler et al., 2007). Human GPCRs are among the most important targets of pharmaceutical intervention, constituting the target for ∼30% of clinically used drugs (Overington et al., 2006). Thus, methods for investigating how ligands bind to GPCRs are crucial not only for characterizing processes in cells but also for drug development In this work we have extend a previously used hybrid molecular mechanics/coarse-grained (MM/CG) approach applied so far for enzymes (Neri et al., 2005, 2008) to GPCR/ligand complexes.