Ontology highlight
ABSTRACT:
SUBMITTER: Leguebe M
PROVIDER: S-EPMC3477165 | biostudies-literature | 2012
REPOSITORIES: biostudies-literature
PloS one 20121019 10
Understanding how ligands bind to G-protein coupled receptors (GPCRs) provides insights into a myriad of cell processes and is crucial for drug development. Here we extend a hybrid molecular mechanics/coarse-grained (MM/CG) approach applied previously to enzymes to GPCR/ligand complexes. The accuracy of this method for structural predictions is established by comparison with recent atomistic molecular dynamics simulations on the human β2 adrenergic receptor, a member of the GPCRs superfamily. Th ...[more]