TY  - JOUR
AU  - Leguèbe, Michael
AU  - Nguyen, Chuong
AU  - Capece, Luciana
AU  - Hoang, Zung
AU  - Giorgetti, Alejandro
AU  - Carloni, Paolo
TI  - Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
JO  - PLoS one
VL  - 7
IS  - 10
SN  - 1932-6203
CY  - Lawrence, Kan.
PB  - PLoS
M1  - FZJ-2015-03597
SP  - e47332
PY  - 2012
AB  - 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
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000310050200022
C6  - pmid:23094046
DO  - DOI:10.1371/journal.pone.0047332
UR  - https://juser.fz-juelich.de/record/201292
ER  -