Résultat de recherche par an
Résultat de recherche par an
Mathieu Fossépré, Laurence Leherte, Aatto Laaksonen, Daniel P. Vercauteren
Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs
Despite progress in computer modeling, most biological processes are still out of reach when using all-atom (AA) models. Coarse-grained (CG) models allow classical molecular dynamics (MD) simulations to be accelerated. Although simplification of spatial resolution at different levels is often investigated, simplification of the CG potential in itself has been less common. CG potentials are often similar to AA potentials. In this work, we consider the design and reliability of purely mechanical CG models of the μ opioid receptor (μOR), a G protein-coupled receptor (GPCR). In this sense, CG force fields (FF) consist of a set of holonomic constraints guided by an elastic network model (ENM). Even though ENMs are used widely to perform normal mode analysis (NMA), they are not often implemented as a single FF in the context of MD simulations. In this work, various ENM-like potentials were investigated by varying their force constant schemes and connectivity patterns. A method was established to systematically parameterize ENM-like potentials at different spatial resolutions by using AA data. To do so, new descriptors were introduced. The choice of conformation descriptors that also include flexibility information is important for a reliable parameterization of ENMs with different degrees of sensitivity. Hence, ENM-like potentials, with specific parameters, can be sufficient to accurately reproduce AA MD simulations of μOR at highly coarse-grained resolutions. Therefore, the essence of the flexibility properties of μOR can be captured with simple models at different CG spatial resolutions, opening the way to mechanical approaches to understanding GPCR functions. [Figure not available: see fulltext.]
langue originale | Anglais |
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Numéro d'article | 227 |
Nombre de pages | 20 |
journal | Journal of Molecular Modeling |
Volume | 22 |
Numéro de publication | 9 |
Les DOIs | |
Etat de la publication | Publié - 1 sept. 2016 |
Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Article dans les actes d'une conférence/un colloque
Résultats de recherche: Contribution dans un livre/un catalogue/un rapport/dans les actes d'une conférence › Chapitre
CHAMPAGNE, B. (Co-investigateur), De Vos, D. (Responsable du Projet), Van der Auweraer, M. (Co-investigateur), Jérôme, C. (Co-investigateur), Lazzaroni, R. (Co-investigateur), Marin, G. (Co-investigateur), Jonas, A. (Co-investigateur), Du Prez, F. (Co-investigateur), Vanderzande, D. (Co-investigateur), Van Tendeloo, G. (Co-investigateur), Van Speybroeck, V. (Co-investigateur), NENON, S. (Chercheur) & STAELENS, N. (Chercheur)
1/04/12 → 30/09/17
Projet: Recherche
Champagne, B. (Co-investigateur)
1/01/11 → 31/12/22
Projet: Recherche
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique
Vercauteren, D. (Orateur invité), Fossepre, M. (Orateur), Leherte, L. (Orateur) & Laaksonen, A. (Orateur)
Activité: Discours ou présentation › Discours invité