INVESTIGADORES
CAPECE Luciana
congresos y reuniones científicas
Título:
Hybrid molecular mechanics/coarse-grained simulations for structural prediction of G-protein coupled receptor/ligand complexes
Autor/es:
LUCIANA CAPECE; MICHAEL LEGUÈBE; CHUONG NGUYEN; ALEJANDRO GIORGETTI; PAOLO CARLONI
Lugar:
San Miguel de Tucuman
Reunión:
Congreso; XLI Reunión Anual de la Sociedad Argentina de Biofísica; 2012
Institución organizadora:
Sociedad Argentina de Biofisica
Resumen:
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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.