Tetrameric Aβ40 and Aβ42 β-Barrel Structures by Extensive Atomistic Simulations. II. In Aqueous Solution
dc.rights.license | open | en_US |
dc.relation.isnodouble | bab56607-eaca-409e-9a5c-4935f0eeb927 | * |
dc.contributor.author | NGUYEN, Phuong.Hoang | |
dc.contributor.author | CAMPANERA, Josep Maria | |
dc.contributor.author | NGO, Son Tung | |
hal.structure.identifier | Chimie et Biologie des Membranes et des Nanoobjets [CBMN] | |
dc.contributor.author | LOQUET, Antoine | |
dc.contributor.author | DERREUMAUX, Philippe | |
dc.date.accessioned | 2019 | |
dc.date.available | 2019 | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1520-6106 | en_US |
dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/3808 | |
dc.description.abstractEn | Alzheimer’s disease (AD) is characterized by the accumulation of extracellular Aβ42 and Aβ40 oligomers and plaques. In a recent computational study, we found that the presence of the residues I41 and A42 increases significantly the propensity of Aβ to form a tetrameric β-barrel structure in a bilayer mimicking a neuronal membrane. In this work, we have determined the propensity of the two Aβ proteins to form tetrameric β-barrel structures in aqueous solution using four atomistic protein fields, that is Amber99SB-ILDN/TIP3P, OPLS/TIP3P, CHARMM36m/TIP3P-modified and Amber99SB/DISP. Extensive replica exchange molecular dynamics simulations make it clear that a β-barrel, made of two distinct β-hairpin motifs and an asymmetric arrangement of eight anti-parallel β-strands with an inner pore diameter of 0.7 nm, exists transiently for Aβ42 peptide, but this is less the case for Aβ40 peptide, due to the change of the CHC-CHC and the Cter-Cter interfaces. This study has several implications in AD. | |
dc.description.sponsorship | Dynamique des membranes transductrices d'énergie : biogénèse et organisation supramoléculaire. - ANR-11-LABX-0011 | en_US |
dc.description.sponsorship | Centre d'analyse de systèmes complexes dans les environnements complexes - 11-EQPX-0008 | en_US |
dc.language.iso | EN | en_US |
dc.title.en | Tetrameric Aβ40 and Aβ42 β-Barrel Structures by Extensive Atomistic Simulations. II. In Aqueous Solution | |
dc.type | Article de revue | en_US |
dc.identifier.doi | 10.1021/acs.jpcb.9b05288 | |
dc.subject.hal | Chimie/Matériaux | en_US |
bordeaux.journal | Journal of the Chemical Society B: Physical Organic Journal of the Chemical Society B: Physical Organic | en_US |
bordeaux.page | 3643-3648 | en_US |
bordeaux.volume | 123 | en_US |
bordeaux.hal.laboratories | Institut de Chimie & de Biologie des Membranes & des Nano-objets (CBMN) - UMR 5248 | |
bordeaux.issue | 17 | en_US |
bordeaux.institution | Bordeaux INP | en_US |
bordeaux.institution | Université de Bordeaux | en_US |
bordeaux.peerReviewed | oui | en_US |
bordeaux.inpress | non | en_US |
hal.identifier | hal-03181379 | |
hal.version | 1 | |
hal.date.transferred | 2021-03-25T14:39:50Z | |
hal.export | true | |
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