Projets par an
Résumé
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.
langue originale | Anglais |
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titre | Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society |
Editeur | ACS |
Etat de la publication | Publié - 2018 |
Evénement | 255th ACS National Meeting & Exposition - New Orleans, LA, États-Unis Durée: 18 mars 2018 → 22 mars 2018 |
Réunion
Réunion | 255th ACS National Meeting & Exposition |
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Pays | États-Unis |
La ville | New Orleans, LA |
période | 18/03/18 → 22/03/18 |
Empreinte digitale Examiner les sujets de recherche de « Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403 ». Ensemble, ils forment une empreinte digitale unique.
Projets
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On the intrinsic flexibility of the µ opioid receptor through multiscale modeling approaches.
FOSSEPRE, M. & Vercauteren, D.
1/10/10 → 20/01/16
Projet: Projet de thèse
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Activités
- 1 Discours invité
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Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403
Daniel Vercauteren (Orateur invité), Mathieu Fossepre (Orateur), Laurence Leherte (Orateur) & Aatto Laaksonen (Orateur)
21 mars 2018Activité: Types de discours ou de présentation › Discours invité