Projects per year
Abstract
Opioid receptors, whose structures were revealed in 2012, are part of G-protein coupled receptors (GPCRs), the target of 50 % of drugs on the actual market [1]. The structural and functional properties of these transmembrane proteins are clearly affected by the lipid environment [2].
To understand these processes, classical molecular dynamics (MD) simulations can provide numerous clarifications. In this work, we present modeling studies of a coarse-grained (CG) and all-atoms (AA) patch of membrane with POPC (1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine) by molecular dynamics (DM) for 1 μs, and the crystallized structure of the μ receptor with a morphinan antagonist [1]. Particularly, we compare the effect of lipids with the tilt angle of the protein and its helices and the distance between lipids and amino acids for these three models.
We further will use other lipids such as cholesterol to characterize the different bindings of the lipids versus μ OR and show potential new conformatins of μ OR.
References:
[1] Manglik A. et al. (2012) Nature 485: 321-327
[2] Prasanna X. et al. (2014) Biophysical Journal 106: 1290-1300
To understand these processes, classical molecular dynamics (MD) simulations can provide numerous clarifications. In this work, we present modeling studies of a coarse-grained (CG) and all-atoms (AA) patch of membrane with POPC (1-palmitoyl-2-oleyl-sn-glycero-3-phosphocholine) by molecular dynamics (DM) for 1 μs, and the crystallized structure of the μ receptor with a morphinan antagonist [1]. Particularly, we compare the effect of lipids with the tilt angle of the protein and its helices and the distance between lipids and amino acids for these three models.
We further will use other lipids such as cholesterol to characterize the different bindings of the lipids versus μ OR and show potential new conformatins of μ OR.
References:
[1] Manglik A. et al. (2012) Nature 485: 321-327
[2] Prasanna X. et al. (2014) Biophysical Journal 106: 1290-1300
Original language | English |
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Publication status | Published - 21 Feb 2015 |
Event | Symposium NARILIS “From the molecule to the drug” - CHU Mont-Godinne, Yvoir, Belgium Duration: 21 Feb 2015 → … |
Symposium
Symposium | Symposium NARILIS “From the molecule to the drug” |
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Country | Belgium |
City | Yvoir |
Period | 21/02/15 → … |
Projects
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Etude de l'influence de la membrane plasmique sur les propriétés structurales et fonctionnelles du récepteur opïoide µ
Angladon, M. & Vercauteren, D.
1/10/13 → 30/09/17
Project: PHD
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform
Activities
- 1 Participation in conference
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De la molécule à la gélule
Marie-Ange Angladon (Poster)
21 Feb 2015Activity: Participating in or organising an event types › Participation in conference