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Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

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Science China Chemistry 2014年第10期57卷 1418-1426页

作者： DE LA PIERRE Marco orlando roberto FERRABONE Matteo ZICOVICH-WILSON Claudio M. DOVESI roberto Dipartimento di Chimica Università di Torino and NIS Nanostructured Interfaces and Surfaces Centre of Excellence Via P. Giuria 7 10125 Torino Italy Nanochemistry Research Institute Department of Chemistry Curtin University GPO Box U1987 Perth WA 6845 Australia Facultad de Ciencias Universidad Autónoma del Estado de Morelos Av. Universidad 1001 Col. Chamilpa 62209 Cuernavaca (Morelos) Mexico

Symmetry can dramatically reduce the computational cost （running time and memory allocation） of Self-Consistent-Field ab initio calculations for crystalline systems. Crucial for running time is use of symmetry in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices （overlap, Fock and density） in the Atomic Orbital （AO） basis are avoided and a direct transformation from the packed AO to the SACO （Symmetry Adapted Crystalline Orbital） basis is per- formed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. We here illustrate the effectiveness of this scheme, following recent advancements in the CRYSTAL code, concerning memory allocation and direct basis set transformation. Quantitative examples are given for large unit cell systems, such as zeolites （all-silica faujasite and silicalite MF1） and garnets （pyrope）. It is shown that the full SCF of 3D systems containing up to 576 atoms and 11136 Atomic Orbitals in the cell can be run with a hybrid functional on a single core PC with 500 MB RAM in about 8 h.

关键词： point symmetry Symmetry Adapted Crystalline Orbitals Fock matrix density matrix CPU time memory allocation quantum-mechanical calculations CRYSTAL code

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Efficacy of oral consumption of curcumin/Curcuma longa for symptom improvement in inflammatory bowel disease:A systematic review of animal models and a meta-analysis of randomized clinical trials

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BIOCELL 2022年第9期46卷 2015-2047页

作者： MARLA DE CERQUEIRA ALVES MONISE OLIVEIRA SANTOS NASSIB BEZERRA BUENO orlando roberto PIMENTEL DE ARAúJO MARíLIA OLIVEIRA FONSECA GOULART FABIANA ANDRéA MOURA Programa de Pós-Graduacao em Nutricao(PPGNUT) Universidade Federal de Alagoas(UFAL)MaceióAL 57072-970Brazil Instituto de Química e Biotecnologia(IQB) Universidade Federal de Alagoas(UFAL)MaceióAL 57072-970Brazil Programa de Pós-Gradua玢o em Ciências da Saúde(PPGCS) Universidade Federal de Alagoas(UFAL)MaceióAL 57072-970Brazil Programa de Pós-Gradua玢o da Rede Nordeste de Biotecnologia(RENORBIO) Universidade Federal de Alagoas(UFAL)MaceióAL 57072-970Brazil Programa de Pós-Gradua玢o em Ciências Médicas(PPGCM) Universidade Federal de Alagoas(UFAL)MaceióAL 57072-970Brazil

The roots of the vegetal Curcuma due to its high content of polyphenols,has been used successfully in several clinical *** review assessed the effect of curcumin/Curcuma longa on symptoms and metabolic changes in inflammatory bowel disease(IBD).A systematic review of animal models and randomized clinical trials(RCTs)was conducted by searching the following electronic databases:PubMed,CENTRAL,LILACS,Science Direct,and *** 997 found records,62 were *** than 90%of the animal studies reported an improvement in macroscopic,histologic and/or functional activity;80%identified decreased oxidative and/or inflammatory biomarkers in animals treated with *** the RCTs,intention-to-treat analysis showed that oral curcumin was effective in inducing clinical remission(n=281,RR:3.15 CI 95%[1.22–8.10]p=0.0017;i2=72.2%,p=0.006)and clinical response(n=259,RR:1.60 CI 95%[1.09–2.35]p=0.0017;i2=59.7%,p=0.042)but not endoscopic remission(n=161,RR:2.91 CI 95%[0.58–14.58]p=0.195;i2=72.7%,p=0.026).These results confirm that oral supplementation with curcumin/Curcuma longa has beneficial actions in animal colitis and,when associated with drug therapy,is effective in the treatment of patients with IBD.

关键词： Ulcerative colitis Crohn’s disease Oxidative stress Curcuma Turmeric

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Curcumin in inflammatory bowel diseases:Cellular targets and molecular mechanisms

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BIOCELL 2023年第11期47卷 2547-2566页

作者： AMYLLY SANUELLY DA PAZ MARTINS MARLA DE CERQUEIRA ALVES orlando roberto PIMENTEL DE ARAÚJO FABIANA OLIVEIRA DOS SANTOS CAMATARI MARÍLIA OLIVEIRA FONSECA GOULART FABIANA ANDRÉA MOURA Rede Nordeste de Biotecnologia(RENORBIO) Instituto de química e BiotecnologiaUniversidade Federal de Alagoas(UFAL)Maceió57072-900Brasil Programa de Pós-graduação em Nutrição(PPGNUT) Faculdade de Nutrição(FANUT)Universidade Federal de Alagoas(UFAL)Maceió57072-900Brasil Programa de Pós-Graduação em Química e Biotecnologia(PPGQB) Instituto de química e BiotecnologiaUniversidade Federal de Alagoas(UFAL)Maceió57072-900Brasil Colegiado de Nutrição Universidade de Pernambuco(UPE)Campus PetrolinaPernambuco56328-900Brasil Programa de Pós-Graduação em Ciências da Saúde(PPGCS) Instituto de Ciências da SaúdeUniversidade Federal de Alagoas(UFAL)Maceió57072-900Brasil Programa de Pós-graduação em Ciências Médicas(PPGCM) Faculdade de MedicinaUniversidade Federal de Alagoas(UFAL)Maceió57072-900Brasil

Curcumin,a natural product,has exhibited promising effects in both animal models and clinical trials,interacting with a multitude of factors linked to Inflammatory Bowel Disease(IBD).These factors encompass cytokines,oxidative stress-associated enzymes,and modulation of the intestinal ***,curcumin has demonstrated therapeutic potential in animal models of colitis,wherein it exerts a negative regulatory influence on pivotal signaling pathways such as PI3/Akt,JAK/STAT,andβ-***,it inhibits the expression of proinflammatory enzymes and co-stimulatory molecules(including RANKL,ICAM-1,CD205,CD256,TLR4,among others),while curbing immune cell chemotaxis,thereby attenuating the characteristic neutrophil infiltration observed in *** facet of curcumin’s action involves its modulation of the intestinal ***,the microbiota itself contributes to beneficial biotrans formations of curcumin,thereby enhancing its effectiveness in IBD *** a clinical front,curcumin has demonstrated the ability to induce clinical and/or endoscopic remission without any reported toxic ***,curcumin warrants consideration as an adjunctive therapy in IBD *** clinical investigations should concentrate on meticulously evaluating curcumin’s impact on these precise therapeutic targets.

关键词： Curcuminoids Polyphenols CDAI scores Ulcerative colitis Antioxidant

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Flexible Bronchoscopy as a Diagnostic and Therapeutic Method in Patients with Tracheobronchial Foreign Body

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International Journal of Clinical Medicine 2014年第12期5卷 704-710页

作者： Marcelo Fouad Rabahi Luísa Oliveira de Paiva Mariana Almeida de Castro orlando roberto da Silva Neto Medical Clinic Department Medical School Federal University of Goias Goiania (GO) Brasil Medicine School Federal University of Goias Goiania (GO) Brasil

Objective: To analyze bronchoscopy as a diagnostic and therapeutic method in patients with tracheobronchial foreign body. Methods: We analyzed reports of flexible bronchoscopy with diagnose of tracheobronchial foreign body performed from 2003 to 2013 in São Salvador Hospital, in Goiania, capital of Goiás. The analysis was based on: sex and age of the patients, airways and foreign body characteristics, foreign body localization, success rate and rate of bleeding. We calculated the frequencies after analyzing the data. Results: We analyzed 26 reports of the studied period and found that 57.7% of the patients were male with median age of 58.83 years old (+—13.79). The airways characteristics were normal in most of the cases. Sputum wasn’t found in 57.69% of the cases. Foreign bodies were located in right bronchus in 88.46% of the cases, and the extraction of them was successful in 80.76% of the cases. The absence of bleeding was reported in 96.15% of the cases. Conclusions: Flexible bronchoscopy is a notably successful method in management of tracheobronchial foreign bodies. Airways characteristics aren’t good indicatives of FB’s presence, once they are normal in most of the times.

关键词： Flexible Bronchoscopy Foreign Bodies Airway Management

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Interleukin 1βreceptor and synaptic dysfunction in recurrent brain infection with Herpes simplex virus type-1

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Neural Regeneration Research 2025年第2期20卷 416-423页

作者： roberto Piacentini Claudio Grassi Department of Neuroscience UniversitàCattolica del Sacro CuoreRomeItaly Fondazione Policlinico Universitario A.Gemelli IRCCSRomeItaly

Several experimental evidence suggests a link between brain Herpes simplex virus type-1 infection and the occurrence of Alzheimer’s ***,the molecular mechanisms underlying this association are not completely *** the molecular mediators of synaptic and cognitive dysfunction occurring after Herpes simplex virus type-1 infection and reactivation in the brain neuroinflammatory cytokines seem to occupy a central ***,we specifically reviewed literature reports dealing with the impact of neuroinflammation on synaptic dysfunction observed after recurrent Herpes simplex virus type-1 reactivation in the brain,highlighting the role of interleukins and,in particular,interleukin 1βas a possible target against Herpes simplex virus type-1-induced neuronal dysfunctions.

关键词： herpes simplex virus type 1 interleukin 1β microglia neuroinflammation synaptic dysfunction

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Syndecans in Alzheimer's disease:pathogenetic mechanisms and potential therapeutic targets

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Neural Regeneration Research 2025年第9期20卷 2594-2595页

作者： Carmela Rita Balistreri roberto Monastero Cellular Molecular and Clinical Pathological LaboratoryDepartment of BiomedicineNeuroscience and Advanced Diagnostics(Bi.N.D.)University of PalermoPalermoItaly Memory and Parkinson’s disease Center Policlinico“Paolo Giaccone”PalermoDepartment of BiomedicineNeuroscience and Advanced Diagnostics(Bi.N.D.)University of PalermoVia La Loggia 1PalermoItaly

With increasing age,humans become more susceptible to the onset of neurodegenerative diseases(NDs),and among these,Alzheimer's disease(AD)is the most frequent(Nicoletti et al.,2023).NDs are primarily characterized by neuronal loss and atrophy,but also by lesions involving the cerebral and/or cardiovascular system(Balistreri,2021).Lesions such as macroinfa rcts,microinfarcts,hemorrhages,white matter lesions,atherosclerosis,and arteriolosclerosis have also been significantly described in the preclinical stages of cognitive impairment characterizing NDs(Mariani et al.,2007).

关键词： Alzheimer cardiovascular

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Therapeutic targeting of cellular prion protein: toward the development of dual mechanism anti-prion compounds

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Neural Regeneration Research 2025年第4期20卷 1009-1014页

作者： Antonio Masone Chiara Zucchelli Enrico Caruso Giovanna Musco roberto Chiesa Laboratory of Prion Neurobiology Department of NeuroscienceIstituto di Ricerche Farmacologiche Mario Negri IRCCSMilanItaly Biomolecular NMR Unit Division of Genetics and Cell BiologyIRCCS Ospedale San RaffaeleMilanItaly Department of Biotechnology and Life Sciences University of InsubriaVareseItaly

PrPSc,a misfolded,aggregation-prone isoform of the cellular prion protein(PrPC),is the infectious prion agent responsible for fatal neurodegenerative diseases of humans and other *** adopt different pathogenic conformations(prion strains),which can be resistant to potential drugs,or acquire drug resistance,posing challenges for the development of effective *** PrPCis the obligate precursor of any prion strain and serves as the mediator of prion neurotoxicity,it represents an attractive therapeutic target fo r prion *** this minireview,we briefly outline the approaches to target PrPCand discuss our recent identification of Zn(Ⅱ)-Bn PyP,a PrPC-targeting porphyrin with an unprecedented bimodal mechanism of *** argue that in-depth understanding of the molecular mechanism by which Zn(Ⅱ)-Bn PyP targets PrPCmay lead toward the development of a new class of dual mechanism anti-prion compounds.

关键词： anti-prion drug anti-PrPC antibody antisense oligonucleotide neurodegeneration pharmacological chaperone porphyrin prion disease PrPC degrader PrPC shedding zinc finger repressor

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Complex Systems in Economics and Where to Find Them

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Journal of Systems Science & Complexity 2021年第1期34卷 314-338页

作者： GOMES orlando GUBAREVA Mariya ISCAL-Lisbon Accounting and Business School Instituto Politécnico de Lisboaand CEFAGE-ISCAL/IPL Research CenterISCALAv.Miguel Bornbarda 201069-035 LisbonPortugal Accounting and Business School Instituto Politécnico de Lisboa SOCIUS-Research Centre in Economic and Organizational Sociology CSG-Research in Social Sciences and Management

The economy as a whole and most of its constituent parts, like markets, government institutions, firms, or households, are inherently complex conceptual constructions. Micro-level diversity,decentralized interaction, self-organization, adaptation and learning, emergence, and evolution, are some of the fundamental features that the above entities share and that allow to classify them as being complex entities. In a complex economic system, existing structures of interaction are in constant mutation as individual agents contact and influence one another and, by doing so, reshape the macro environment in which socio-economic relations unfold. Notwithstanding the observed pervasiveness of complexity in economics, there are a few areas of economic thought where the discussion on the theme has gained an exceptional relevance. In this article, six of such areas are identified and their complex nature is highlighted and scrutinized. These pertain to:(i) Knowledge interactions and technological innovation;(ii) Corporate design and organizational learning;(iii) Public policies directed at market regulation;(iv) Banking and financial markets;(v) Environmental economics, sustainability,and climate change;and(vi) income inequality.

关键词： Agent-based models complex networks complex systems emergent phenomena evolutionary nature market regulation public policies

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Robust Control of a Bevel-Tip Needle for Medical Interventional Procedures

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IEEE/CAA Journal of Automatica Sinica 2020年第1期7卷 244-256页

作者： Surender Hans Felix orlando Maria Joseph Department of Electrical Engineering Indian Institute of Technology RoorkeeRoorkeeUttarakhand 247667India

In minimally invasive surgery, one of the main objectives is to ensure safety and target reaching accuracy during needle steering inside the target organ. In this research work, the needle steering approach is determined using a robust control algorithm namely the integral sliding mode control(ISMC) strategy to eliminate the chattering problem associated with the general clinical scenario. In general, the discontinuity component of feedback control input is not appropriate for the needle steering methodology due to the practical limitations of the driving actuators. Thus in ISMC, we have incorporated the replacement of the discontinuous component using a super twisting control(STC)input due to its unique features of chattering elimination and disturbance observation characteristics. In our study, the kinematic model of an asymmetric flexible bevel-tip needle in a soft-tissue phantom is used to evaluate stability analysis. A comparative study based on the analysis of chattering elimination is executed to determine the performance of the proposed control strategy in real-time needle steering with conventional sliding mode control using vision feedback through simulation and experimental results. This validates the efficacy of the proposed control strategy for clinical needle steering.

关键词： Minimal invasive surgery needle steering nonholonomic system robust control sliding mode control

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Touristic urbanization and greening of coastal dune fields:A long-term assessment of a temperate sandy barrier of Argentina

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Journal of Geographical Sciences 2025年第1期 206-230页

作者： GARZO Pedro Andrés DADON José roberto ISLA Federico Ignacio Instituto de Investigaciones Marinas y Costeras (IIMyC-CONICET/UNMDP) Instituto de Geología de Costas y del Cuaternario Dr.Enrique J.Schnack (IGCC-CIC/UNMDP) Universidad de Buenos Aires Facultad de Arquitectura Dise?o y Urbanismo Centro de Investigaciones Gestión de Espacios Costeros (GEC-FADU/UBA) Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)

Dune barrier systems represent highly sought-after coastal landscapes for tourism and urban development around the world. However, a century ago, they were considered hazardous environments due to their great dynamic nature. As a result, stabilization practices were considered necessary. The systematic introduction of fast-growing exotic trees helped stabilize the sand, making it easier for tourism urbanization to take place, but also leading to erosion processes. This paper aims to assess long-term changes in vegetation cover over a large temperate barrier in Argentina. This complex region includes urban resorts, afforestation zones, and protected areas. A GIS-based geospatial analysis was conducted using a large satellite database(> 350 images), and the future evolution of the vegetation was modeled. The results revealed two primary spatiotemporal patterns associated with a gradual expansion of vegetation cover, accompanied by a concurrent reduction in sandy areas. In 1986, the dune area comprised 75% more surface than vegetation, whereas in 2021, it represented 60% less than vegetation. Furthermore, the 2050 scenario suggests a potential 40% reduction of dunes in certain areas. It is necessary to enhance management actions aimed at maintaining dune mobility and ensuring local and regional sediment balance. Long-term management strategies must focus on restoring native plant communities and controlling invasive species, and avoiding new dune fixation initiatives based on the introduction of exotic species.

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