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Common workflows for computing material properties using different quantum engines

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 Poncé 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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Good adherence to mediterranean diet can prevent gastrointestinal symptoms:A survey from Southern Italy

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World Journal of Gastrointestinal Pharmacology and Therapeutics 2016年第4期7卷 564-571页

作者： Francesco Paolo Zito Barbara Polese Letizia Vozzella Antonietta Gala Daniela genovese Viviana Verlezza Fabiana Medugno Antonello Santini luigi Barrea Martina Cargiolli Paolo Andreozzi Giovanni Sarnelli Rosario Cuomo Department of Surgery Gastroenterology and EndocrinologyUniversity of Naples "Federico Ⅱ" Department of Pharmacy University of Naples "Federico Ⅱ" IOS s.r.l and COLEMAN S.p.A.

AIM To evaluate how different levels of adherence to a mediterranean diet(MD) correlate with the onset of functional gastrointestinal *** As many as 1134 subjects(598 M and 536 F;age range 17-83 years) were prospectively investigated in relation to their dietary habits and the presence of functional gastrointestinal *** with relevant chronic organic disease were excluded from the *** Mediterranean Diet Quality index for children and adolescents(KIDMED) and the Short Mediterranean Diet Questionnaire were *** subjects were grouped into five categories according to their ages:14-24 years;25-34;35-49;50-64;above *** On the basis of the Rome Ⅲ criteria,our population consisted of 719(63.4%) individuals who did not meet the criteria for any functional disorder and were classified as controls(CNT),172(13.3%) patients meetingcriteria for prevalent irritable bowel syndrome(IBS),and 243(23.3%) meeting criteria for prevalent functional dyspepsia(FD).A significantly lower adherence score in IBS(0.57 ± 0.23,P < 0.001) and FD(0.56 ± 0.24,P < 0.05) was found compared to CNT(0.62 ± 0.21).Females with FD and IBS exhibited significantly lower adherence scores(respectively 0.58 ± 0.24,P < 0.05 and 0.56 ± 0.22,P < 0.05) whereas males were significantly lower only for FD(0.53 ± 0.25,P < 0.05).Age cluster analyses showed a significantly lower score in the 17-24 years and 25-34 year categories for FD(17-24 years:0.44 ± 0.21,P < 0.001;25-34 years:0.48 ± 0.22,P < 0.05) and IBS(17-24 years:0.45 ± 0.20,P < 0.05;24-34 years:0.44 ± 0.21,P < 0.001) compared to CNT(17-24 years:0.56 ± 0.21;25-34 years:0.69 ± 0.20).CONCLUSION Low adherence to MD may trigger functional gastrointestinal symptoms,mainly in younger ***,with increasing age,patients tend to adopt dietary regimens closer to MD.

关键词：地中海饮食急躁的肠症候群饮食的政体功能的胃肠的混乱功能的消化不良

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Nature：研究鉴定出侵袭性胰腺癌细胞及其弱点

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现代生物医学进展 2017年第14期17卷 I0002-I0003页

作者： genovese, Giannicola Carugo, Alessandro Tepper, James Robinson, Frederick Scott Li, Liren Svelto, Maria Nezi, luigi Corti, Denise Minelli, Rosalba Pettazzoni, Piergiorgio Gutschner, Tony Wu, Chia-Chin Seth, Sahil Akdemir, Kadir Caner Leo, Elisabetta Amin, Samirkumar Dal Molin, Marco Ying, Haoqiang Kwong, Lawrence N. Colla, Simona Takahashi, Koichi Ghosh, Papia Giuliani, Virginia Muller, Florian Dey, Prasenjit Jiang, Shan Garvey, Jill Liu, Chang-Gong Zhang, Jianhua Heffernan, Timothy P. Toniatti, Carlo Fleming, Jason B. Goggins, Michael G. Wood, Laura D. Sgambato, Alessandro Agaimy, Abbas Maitra, Anirban Roberts, Charles W. M. Wang, Huamin Viale, Andrea DePinho, Ronald A. Draetta, Giulio F. Chin, Lynda Univ Texas MD Anderson Canc Ctr Dept Genom Med Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Inst Appl Canc Sci Houston TX 77030 USA European Inst Oncol I-20141 Milan Italy Sun Yat Sen Univ Ctr Canc State Key Lab Oncol South China Guangzhou 510060 Guangdong Peoples R China Univ Cattolica Sacro Cuore Ist Patol Gen I-00168 Rome Italy Baylor Coll Med Grad Program Struct & Computat Biol & Mol Biophys Houston TX 77030 USA Johns Hopkins Univ Sol Goldman Pancreat Canc Res Ctr Dept Pathol Baltimore MD 21287 USA Univ Texas MD Anderson Canc Ctr Dept Mol & Cellular Oncol Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Translat Mol Pathol Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Leukemia Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Off Technol Commercializat Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Canc Syst Imaging Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Canc Biol Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Expt Therapeut Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr ORBIT Platform Houston TX 77030 USA Univ Texas MD Anderson Canc Ctr Dept Surg Oncol Houston TX 77030 USA Friedrich Alexander Univ Erlangen Nuremberg Univ Hosp Dept Pathol D-91054 Erlangen Germany Friedrich Alexander Univ Erlangen Nuremberg Dept Pathol D-91054 Erlangen Germany Friedrich Alexander Univ Erlangen Nuremberg Sheikh Ahmed Bin Zayed Nahyan Ctr Pancreat Canc R D-91054 Erlangen Germany St Jude Childrens Res Hosp Ctr Comprehens Canc Memphis TN 77027 USA St Jude Childrens Res Hosp Dept Oncol Memphis TN 77027 USA C4 Therapeut Cambridge MA 02142 USA Univ Texas Syst Inst Hlth Transformat Austin TX 78701 USA

在一项新的研究中，来自美国德州大学MD安德森癌症中心的研究人员利用患者源性肿瘤异种移植（patient—derived tumorxenograft,PDx）和模式小鼠开展一系列临床前实验，鉴定出一种门卫蛋白（gatekee Perprotein）阻止胰腺癌细胞转化为... 详细信息

在一项新的研究中，来自美国德州大学MD安德森癌症中心的研究人员利用患者源性肿瘤异种移植（patient—derived tumorxenograft,PDx）和模式小鼠开展一系列临床前实验，鉴定出一种门卫蛋白（gatekee Perprotein）阻止胰腺癌细胞转化为一种极具侵袭性的细胞类型，并且也发现剔除这种门卫蛋白的疗法能够阻止这些癌细胞。这些发现有助为携带这种进展迅速的治疗抵抗性的胰腺癌细胞亚群的患者开发出潜在的疗法。

关键词：胰腺癌癌细胞侵袭性鉴定异种移植研究人员细胞类型细胞转化

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