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Impact of sucrose as osmolyte on molecular dynamics of mouse acetylcholinesterase

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dc.contributor.author Lushchekina S.V.
dc.contributor.author Inidjel G.
dc.contributor.author Martinez N.
dc.contributor.author Masson P.
dc.contributor.author Trovaslet-Leroy M.
dc.contributor.author Nachon F.
dc.contributor.author Koza M.M.
dc.contributor.author Seydel T.
dc.contributor.author Peters J.
dc.date.accessioned 2021-02-25T20:52:44Z
dc.date.available 2021-02-25T20:52:44Z
dc.date.issued 2020
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/162565
dc.description.abstract © 2020 by the authors. Licensee MDPI, Basel, Switzerland. The enzyme model, mouse acetylcholinesterase, which exhibits its active site at the bottom of a narrow gorge, was investigated in the presence of different concentrations of sucrose to shed light on the protein and water dynamics in cholinesterases. The study was conducted by incoherent neutron scattering, giving access to molecular dynamics within the time scale of sub-nano to nanoseconds, in comparison with molecular dynamics simulations. With increasing sucrose concentration, we found non-linear effects, e.g., first a decrease in the dynamics at 5 wt% followed by a gain at 10 wt% sucrose. Direct comparisons with simulations permitted us to understand the following findings: at 5 wt%, sugar molecules interact with the protein surface through water molecules and damp the motions to reduce the overall protein mobility, although the motions inside the gorge are enhanced due to water depletion. When going to 10 wt% of sucrose, some water molecules at the protein surface are replaced by sugar molecules. By penetrating the protein surface, they disrupt some of the intra-protein contacts, and induce new ones, creating new pathways for correlated motions, and therefore, increasing the dynamics. This exhaustive study allowed for an explanation of the detail interactions leading to the observed non-linear behavior.
dc.subject Cholinesterase
dc.subject MD simulations
dc.subject Molecular dynamics
dc.subject Neutron scattering
dc.subject Osmotic stress
dc.title Impact of sucrose as osmolyte on molecular dynamics of mouse acetylcholinesterase
dc.type Article
dc.relation.ispartofseries-issue 12
dc.relation.ispartofseries-volume 10
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 1
dc.source.id SCOPUS-2020-10-12-SID85097853161


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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