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000201292 1001_ $$0P:(DE-HGF)0$$aLeguèbe, Michael$$b0
000201292 245__ $$aHybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes
000201292 260__ $$aLawrence, Kan.$$bPLoS$$c2012
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000201292 520__ $$aUnderstanding 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
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000201292 7001_ $$0P:(DE-HGF)0$$aNguyen, Chuong$$b1
000201292 7001_ $$0P:(DE-HGF)0$$aCapece, Luciana$$b2
000201292 7001_ $$0P:(DE-HGF)0$$aHoang, Zung$$b3
000201292 7001_ $$0P:(DE-HGF)0$$aGiorgetti, Alejandro$$b4$$eCorresponding Author
000201292 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b5$$ufzj
000201292 773__ $$0PERI:(DE-600)2267670-3$$a10.1371/journal.pone.0047332$$gVol. 7, no. 10, p. e47332 -$$n10$$pe47332$$tPLoS one$$v7$$x1932-6203$$y2012
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