Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
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 accurac...
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Personal Name(s): | Leguèbe, Michael |
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Nguyen, Chuong / Capece, Luciana / Hoang, Zung / Giorgetti, Alejandro (Corresponding Author) / Carloni, Paolo | |
Contributing Institute: |
Computational Biomedicine; IAS-5 GRS; GRS |
Published in: | PLoS one, 7 (2012) 10, S. e47332 |
Imprint: |
Lawrence, Kan.
PLoS
2012
|
DOI: |
10.1371/journal.pone.0047332 |
PubMed ID: |
23094046 |
Document Type: |
Journal Article |
Research Program: |
ohne Topic |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/8782 in citations.
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 |