Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403

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Recent releases of numerous G protein-coupled receptors crystalline structures created the opportunity for computational methods to widely explore their dynamics. Here, we study the biological implication of the intrinsic flexibility properties of µ opioid receptor (µOR). First, one performed classical all-atom (AA) Molecular Dynamics (MD) simulations of µOR in its apo-form. We highlighted that the various degrees of bendability of the α-helices present important consequences on the plasticity of the µOR binding site. Hence, this latter adopts a wide diversity of shape and volume, explaining why µOR interacts with very diverse ligands. Then, one introduces a new strategy for parameterizing purely mechanical but precise coarse-grained (CG) elastic network models (ENMs). Those CG ENMs reproduced in a high accurate way the flexibility properties of µOR as observed with the AA simulations. At last, ones uses network modularization to design multi-grained (MG) models. They represent a novel type of low resolution models, different in nature versus CG models as being true multi-resolution models, i.e., each MG grouping a different number of residues. The three parts of our work constitute an integrated hierarchical and multiscale approach for tackling the flexibility of µOR.
Original languageEnglish
Title of host publicationAbstracts of the 255th Annual Meeting and Exposition of the American Chemical Society
Publication statusPublished - 2018
Event255th ACS National Meeting & Exposition - New Orleans, LA, United States
Duration: 18 Mar 201822 Mar 2018


Meeting255th ACS National Meeting & Exposition
Country/TerritoryUnited States
CityNew Orleans, LA


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