%0 Journal Article
%A Leguèbe, Michael
%A Nguyen, Chuong
%A Capece, Luciana
%A Hoang, Zung
%A Giorgetti, Alejandro
%A Carloni, Paolo
%T Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
%J PLoS one
%V 7
%N 10
%@ 1932-6203
%C Lawrence, Kan.
%I PLoS
%M FZJ-2015-03597
%P e47332
%D 2012
%X 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. The results obtained with the MM/CG methodology show a good agreement with previous all-atom classical dynamics simulations, in particular in the structural description of the ligand binding site. This approach could be used for high-throughput predictions of ligand poses in a variety of GPCRs
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000310050200022
%$ pmid:23094046
%R 10.1371/journal.pone.0047332
%U https://juser.fz-juelich.de/record/201292