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Fatty Acids and Autism Spectrum Disorders: The Rett Syndrome Conundrum

Food and Nutrition Sciences 2013年第9期4卷 71-75页

作者： Claudio De Felice Cinzia Signorini Silvia Leoncini Alessandra Pecorelli Thierry Durand Jean-marie Galano Valérie Bultel-ponc. Alexandre Guy Camille Oger Gloria Zollo Giuseppe Valacchi Lucia Ciccoli Joussef Hayek Child Neuropsychiatry Unit University Hospital AOUS Policlinico “S. M. Alle Scotte” Siena Italy Department of Life Science and Biotechnologies University of Ferrara Ferrara Italy Department of Food and Nutrition Kyung Hee University Seoul South Korea. Department of molecular and Developmental medicine University of Siena Siena Italy Department of molecular and Developmental medicine University of Siena Siena Italy Child Neuropsychiatry Unit University Hospital AOUS Policlinico “S. M. Alle Scotte” Siena Italy Institut des Biomolécules max mousseron (IBmm) Montpellier France Neonatal Intensive Care Unit University Hospital AOUS Policlinico “S. M. Alle Scotte” Siena Italy

Autism spectrum disorders (ASDs) are epidemically explosive clinical entities, but their pathogenesis is still unclear and a definitive cure does not yet exist. Rett syndrome (RTT) is a rare genetically determined cause of autism linked to mutations in the X-linked meCP2 gene or, more rarely, in CDKL5 or FOXG1. A wide phenotypical heterogeneity is a known feature of the disease. Although several studies have focused on the molecular genetics and possible protein changes at different levels, to date very little attention has been paid to fatty acids in this disease, which could be considered as a natural paradigm for the ASDs. To this regard, a quite enigmatic feature of the disease is the evidence in the affected patients of an extensive peroxidation of polyunsaturated fatty acids (arachidonic acid, AA, docosaexahenoic acid, DHA, adrenic acid, AdA and, to a lesser extent, eicosapentaenoic acid, EPA), in contrast with amelioration of the redox changes and phenotypical severity following the supplementation of some of those same fatty acids (DHA + EPA). Therefore, fatty acids may represent a kind of Janus Bifrons in the particular context of RTT. Here, we propose a rational explanation for this apparent “fatty acid paradox” in RTT. A better understanding of this paradox could also be of help to get a better insight into the complex mechanism of action for polyunsaturated fatty acids in health and disease.

关键词： Fatty Acids Arachidonic Acid Docosahexaenoic Acid Adrenic Acid Eicosapentaenoic Acid Rett Syndrome Autism Spectrum Disorders

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Common workflows for computing material properties using different quantum engines

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npj Computational materials 2021年第1期7卷 1202-1213页

作者： Sebastiaan P.Huber Emanuele Bosoni marnik Bercx Jens Bröder Augustin Degomme Vladimir Dikan Kristjan Eimre Espen Flage-Larsen Alberto Garcia Luigi Genovese Dominik Gresch Conrad Johnston Guido Petretto Samuel ponc. Gian-marco Rignanese Christopher J.Sewell Berend Smit Vasily Tseplyaev martin Uhrin Daniel Wortmann Aliaksandr V.Yakutovich Austin Zadoks Pezhman Zarabadi-Poor Bonan Zhu Nicola marzari Giovanni Pizzi Theory and Simulation of materials(THEOS)and National Centre for Computational Design and Discovery of Novel materials(mARVEL) École Polytechnique Fédérale de LausanneLausanneSwitzerland Institut de Ciència de materials de Barcelona ICMAB-CSICBellaterraSpain Peter Grünberg Institut and Institute for Advanced Simulation Forschungszentrum JülichJülichGermany Department of Physics RWTH Aachen UniversityAachenGermany CEA IRIG-MEM-L_SimUniv.Grenoble-AlpesGrenobleFrance Nanotech@surfaces Laboratory Swiss Federal Laboratories for Materials Science and Technology(Empa)DübendorfSwitzerland SINTEF Industry Materials PhysicsOsloNorway Department of Physics University of OsloOsloNorway microsoft Station Q University of CaliforniaSanta BarbaraCAUSA Atomistic Simulation Centre School of Mathematics and PhysicsQueen’s University BelfastBelfastUK UCLouvain Institut de la Matière Condensée et des Nanosciences(IMCN)Louvain-la-NeuveBelgium Laboratory of molecular Simulation(LSmO) Institut des sciences et ingénierie chimiques(ISIC)École Polytechnique Fédérale de Lausanne(EPFL)ValaisSionSwitzerland Department of Chemistry Claverton DownUniversity of BathBathUK The Faraday Institution DidcotUK Department of Chemistry University College LondonLondonUK

The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation *** plurality of codes and methods is both a boon and a *** providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use *** demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and *** introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material *** implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to *** workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

关键词： quantum routine material

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