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How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold?A molecular dynamics study

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International Journal of Modeling, Simulation, and Scientific computing 2014年第S1期5卷 137-145页

作者： Velachi Vasumathi José Luis cagide Fajin Maria Natália Dias Soeiro cordeiro REQUIMTE Department of Chemistry and Biochemistry University of PortoRua do Campo Alegre 6874168-007PortoPortugal

The structures of self-assembled monolayers(SAMs)of short(methyl)and long(hexyl)chain alkyl thiols on the clean gold(111)surface were modeled using for the Au–S interactions either the reactive ReaxFF potential or the well-known nonreactive Morse potential,while for the Au–Au interactions either the ReaxFF potential or an embeddedatom method(EAM).Analysis of the molecular dynamics(MD)trajectories of possible SAM structures suggests that disordering of interfacial Au atoms is definitely driven by the gold–sulphur *** MD results reveal a novel structure where two methanethiol molecules are bound to a gold adatom that has been lifted from the surface at 300 K,and the same kind of RS–Au–SR motif was also observed for hexanethiol at 600 K but not at 300 *** is more,the above motif is only observed for the reactive ReaxFF ***,these results are in clear agreement with recent experiments and more costly first principles-based MD *** findings strongly support the use of reactive potentials such as ReaxFF for gathering an accurate description of Au–S interactions in inexpensive classical MD simulations.

关键词： Reactive potential alkanethiols self-assembled monolayers gold surface MD simulations

Detailing the Structure of Liquid THF Based on an EPSR Study

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computational chemistry 2015年第1期3卷 1-7页

作者： Alexandre Borges Joao M.M.cordeiro Department of Physics and chemistry Sao Paulo State UniversityIlha SolteiraBrazil

The structure of pure liquid tetrahydrofuran (THF) has been investigated via Monte carlo simulations in the wake of a previous Empirical Potential Structure Refinement (EPSR) study on that liquid (Bowron, D.T.;Finney, J.L.;Soper, A.K. (2006) J. Am. chem. Soc., 128, 5119). The molecules are allatoms rigid structures and the intermolecular potential used is described for the classical 6-12 Lennard-Jones plus coulomb in the NPT ensemble at 1 atm and 25°c. THF is a poorly structured liquid. Typical preferred orientation of molecules has been explored and calculations shown different types of molecular pairs exist concurrently in the liquid. The geometry of those pairs was deeply investigated and its influence in the liquid structure discussed. The lack of molecular organization in the liquid is closely related to the existence of that diversity of molecular pairs. Its geometry changes from antiparallel up to T-like depending on the distance between the molecules in the pairs.

关键词： Monte carlo Simulations Tetrahydrofuran Liquid Structure

Association between Infrared Thermography, Blood count and creatine Kinase in the Evaluation of the Welfare of Vaquejada Horses

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Open Journal of Veterinary Medicine 2023年第6期13卷 53-67页

作者： carolina Jones Ferreira Lima da Silva Keity Laiane Gomes Trindade Raissa Karolliny Salgueiro cruz césar Fabiano Vilela clarisse Simões coelho José Dantas Ribeiro Filho Helena Emília cavalcanti da costa cordeiro Manso Hélio cordeiro Manso Filho Núcleo de Pesquisa Equina Universidade Federal Rural de Pernambuco Recife Brazil Faculdade de Medicina Veterinária Centro Universitário Cesmac Maceió Brazil Médico Veterinário Privado Americana Brazil Faculdade de Medicina Veterinária Universidade Lusófona de Humanidades e Tecnologias Lisboa Portugal Departamento de Medicina Veterinária Universidade Federal de Vi&#231osa Vi&#231osa Brazil

The Quarter-Horses regularly participate in non-traditional sports that simulate activities on cattle ranches. In the vaquejada races, the horses run at about 30 km/h, reaching maximum heart rates of around 200 bpm, indicating the great physical effort during competitions and with that could impact welfare. To test the hypothesis that vaquejada horses can be evaluated for the quality of welfare through a combination of non-invasive and invasive methods, an experiment was developed that aimed to assess the quality of welfare through thermography and blood biomarkers before and after vaquejada races. Ten vaquejada horses, which were in regular competition, were submitted to the vaquejadas racing test were used. Thermography was performed in 14 regions of interest (head, neck and thorax) in the following phases: pre-race and +1, +4 and +24 hours of the races. Blood samples were collected in pre-race, immediately after and +1, +4 and +24 hours of the races. Results were submitted to ANOVA and Tukey’s test, with p set at 5%. Thermography showed that local temperatures before the race and +24 hours after the races were similar (p > 0.05), as well as between +1 and +4 hours after the races (p > 0.05), which showed higher surface temperatures than the first group (pre-race and +24 hours) (p 0.05) after the exercises. In conclusion, the vaquejada horses evaluated by infrared thermography and blood analyses maintained the quality of well-being, with the physiological elevation of several parameters after the races and recovery in less than 24 hours after the races. Thermographic images were also able to help in the analysis of the regions of interest that have contact with harnesses, demonstrating that the use of adequate and correct equipment does not compromise animal welfare.

关键词： Exercise Equine cK Hematology Equestrian Sports Well-Being

Research advances on the multiple uses of Moringa oleifera: a sustainable alternative for socially neglected population

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Asian Pacific Journal of Tropical Medicine 2017年第7期10卷 689-700页

作者： Raimunda Samia Nogueira Brilhante Jamille Alencar Sales Vandbergue Santos Pereira Débora de Souza collares Maia castelo-Branco Rossana de Aguiar cordeiro célia Maria de Souza Sampaio Manoel de Araújo Neto Paiva Joao Bosco Feitosa dos Santos JoséJúlio costaSidrim Marcos Fábio Gadelha Rocha Department of Pathology and Legal Medicine Postgraduate Program in Medical MicrobiologySpecialized Medical Mycology CenterFederal University of Ceará School of Veterinary Medicine Postgraduate Program in Veterinary SciencesState University of Ceará Department of Social Sciences Postgraduate Program of SociologyState University of Ceará

Moringa oleifera Lam(Moringaceae) is a plant with high nutritional and medicinal value. Native to India, it is now widely distributed throughout tropical and subtropical regions of the world. Its different parts are sources of proteins, vitamins and minerals and present different pharmacological and biotechnological potential. Moreover, M. oleifera seeds are widely used in water and effluent treatment, for their coagulation, flocculation and sedimentation properties, their ability of improving water quality, by reducing organic matter and microbial load, with special applicability in intensive animal production systems, such as aquaculture. In addition, due to its high nutritional value and several medicinal properties, this tree may act as a nutritional and medical alternative for socially neglected populations. In this context, this review gathers information on M. oleifera, emphasizing its chemical constituents, nutritional, pharmacological and antimicrobial properties, applications in the treatment of water effluents, and ecological and social aspects.

关键词： Moringa oleifera Biotechnology Nutrition Health Aquaculture

Effect of carbon Fillers in Ultrahigh Molecular Weight Polyethylene Matrix Prepared by Twin-Screw Extrusion

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Materials Sciences and Applications 2016年第12期7卷 863-880页

作者： Luiz Felipe M. Rocha Suellem B. cordeiro Leonardo c. Ferreira Flávio James H. Ramos Maria de Fátima Marques Instituto de Macromoleculas Professora Eloisa Mano Universidade Federal do Rio de Janeiro RJ Cidade Universitaria Centro de Tecnologia Rio de Janeiro Brazil Instituto Militar de Engenharia (IME) Se&ccedil ã o de Engenharia Mec&acirc nica e Materiais Pra&ccedil a General Tib&uacute rcio Rio de Janeiro Brazil

Oxidized (GO) and expanded (G-Exp) graphite were employed to prepare composites with ultrahigh molecular weight polyethylene (UHMWPE) matrix using masterbatches of polyethylene with different compositions. The materials and a blend of UHMWPE/HDPE were prepared by extrusion and their properties were evaluated. The effect of carbon fillers on the crystalline structure, thermo dynamic-mechanical (DMTA) and thermal properties (melting and crystallization temperatures) of the composites were discussed. The thermogravimetric analysis (TGA), differential scanning calorimetry (DSc) and wide-angle X-ray diffraction (WAXD) measurements showed that the addition of masterbatch with GO and G-Exp significantly increased the crystallite size of composites, increasing the temperatures of melting, degradation, glass transition and the degree of crystallinity of polyethylene. DMTA analysis indicated the storage and loss moduli of composites in relation to neat UHMWPE, the blend and UHMWPE/composites. SEM micrographs showed a flatter, continuous and uniform surface meaning a compact lamellar structure. The present work resulted in interesting findings on the effects of GO on the crystalline structures, mechanical and thermal properties of UHMWPE, which can lead to generalizations useful for future work.

关键词： Polyolefin Blend Oxidized Graphite Expanded Graphite Polyethylene composites

Biomarkers of Stress and Inflammation in Assessing the Quality of Welfare of conditioned Vaquejada Horses

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Open Journal of Veterinary Medicine 2023年第8期13卷 147-159页

作者： Keity Laiane Gomes Trindade carolina Jones Ferreira Lima da Silva Raissa Karolliny Salgueiro cruz césar Fabiano Vilela Joana de Sousa Araújo Simões clarisse Simões coelho José Dantas Ribeiro Filho Helena Emília cavalcanti da costa cordeiro Manso Helio cordeiro Manso Filho Núcleo de Pesquisa Equina Universidade Federal Rural de Pernambuco Recife Brazil Faculdade de Medicina Veterinária Centro Universitário Cesmac Maceió Brazil Médico Veterinário Privado Americana Brazil Equine Academic Division Faculty of Veterinary Medicine Lusofona University (ULusofona) Lisbon Portugal cIISA-centre for Interdisciplinary Research in Animal Health Faculty of Veterinary Medicine University of Lisbon Lisbon Portugal Associate Laboratory for Animal and Veterinary Science (AL4AnimalS) Faculty of Veterinary Medicine University of Lisbon Lisbon Portugal Mediterranean Institute for Agriculture Environment and Development Universidade de évora évora Portugal Departamento de Medicina Veterinária Universidade Federal de Vi&#231osa Vi&#231osa Brazil

In recent decades, the intensity of training and equestrian competitions has significantly increased, thus the assessment of the well-being of the equine athlete has become essential in all equestrian modalities. The aim of this study was to ascertain whether equine athletes submitted to a vaquejada simulation test (VqST), comprised of three races, presented changes in blood biomarkers related to stress and health status. Fourteen healthy Quarter Horses, used as pull horses in this equestrian modality, were evaluated. Ten animals were submitted to the VqST and the remaining four were used as a control group. Blood samples were collected pre-test (during fast), immediately after, and at 1, 4 and 24 hours of recovery. The assessed blood biomarkers included cortisol, interleukin (IL)-6, IL-1β, iron, urea, creatinine, and gamma-glutamyl transferase (GGT) concentrations and results were analyzed using One Way ANOVA (time) with the SigmaStat 13.0 software. No differences between sample times were detected in both groups (p > 0.05) and no differences were found between groups (p > 0.05). The results suggest that all horses were well conditioned for the level of effort imposed by the three vaquejada races. The adaptation to physical exercise may enable the regulation of the acute response to stress in the tissues involved in the exercises, with no differences being observed in stress and health biomarkers, such as IL-6, IL-1β and cortisol. In conclusion, well-conditioned vaquejada horses exhibit a balanced regulation of biological processes, which contributes an increased athletic longevity and better quality of athletic life.

关键词： Horse Races Welfare Hormones cortisol Interleukins Iron

Seed Quality Evaluation by Tetrazolium Staining of Parkia multijuga Benth

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Agricultural Sciences 2018年第5期9卷 577-586页

作者： Marcelle Auday costa Elizabeth Santos cordeiro Shimizu Noemi Vianna Martins Leao Hugo Alves Pinheiro Departamento de ciencias Florestais Universidade Federal Rural da AmazoniaBelemBrazil Embrapa Amazonia Oriental BelémBrazil Research and Technological Development of Universidade Federal Rural da Amazonia BelémBrazil

The purpose of this study was to develop a staining pattern through tetrazolium test to evaluate seed viability of Parkia multijuga Benth (fava-arara-tucupi). The seeds were scarified, soaked into water and distilled for 48 hours for tegument removal and then immersed in a 0.05%;0.1%;and 0.3% tetrazolium solution for 6;18 and 24 hours at 35°c, in the dark. The evaluation was performed on the basis of stain intensity and aspect of the tissues. Based on color patterns, the seed images were classified in eight viability classes. Those results were compared with the germination test in a laboratory. The treatment in concentration of 0.1% for 6 hours was considered adequate for the specie, considering the adequate staining and time for analysis.

关键词： Forest Seeds Fava-Arara-Tucupi Viability Amazon

Acute bacterial infection negatively impacts cancer specific survival of colorectal cancer patients

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World Journal of Gastroenterology 2014年第38期20卷 13930-13935页

作者： Regina Attiê Ludmilla Thomé Domingos chinen Eliane Muta Yoshioka Michele cristina F Silva Vladmir cláudio cordeiro de Lima Pharmacy Department A.C.Camargo Cancer Center Medical Oncology Department International Research Center Research Department A.C.Camargo Cancer Center

AIM:To assess the impact of bacterial infections on cancer-specific survival in patients with colorectal cancer. METHODS:This was a retrospective cohort study of colorectal cancer patients treated at the A.c. camargo cancer center between January 2006 and April 2010. The presence of bacterial infection during cancer treatment,or up to one year after,was confirmed by laboratory tests or by the physician. Infections of the urinary,respiratory or digestive tracts,bloodstream,skin or surgical site were defined by testing within a single laboratory. criteria for exclusion from the study were:chronically immunosuppressed patients;transplant patients(due to chronic immunosuppression);human immunodeficiency virus carriers;chronic use of corticosteroids or other immunosuppressive drugs;patients with autoimmune disease or primary immunodeficiency;known viral or parasitic infections. Patients with infections that did not require hospitalization were not included in the study because of the difficulty of collecting and tracking data related to infectious processes. In addition,patients hospitalized for pulmonary thromboembolism,stroke,acute myocardial infarction,uncontrolled diabetes,malignant hypercalcemia or other serious non-infectious complications not directly related to infection were also excluded. Survival curves were plotted using the Kaplan-Meier method,and logrank tests(univariate analysis) and a cox test assuming a proportional hazards model(multivariate analysis) were performed to examine associations between clinical history and characteristics of infection with cancer-specific survival. RESULTS:One-hundred and six patients with colorectal cancer were divided into two groups based on the presence or absence of bacterial infection. Patient ages ranged from 23 to 91 years,with a median of 55 years. The majority of patients were male(57/106,53.77%) with stage Ⅲ colorectal cancer(45/106,44.11%). A total of 86 bacteriologic events were recorded. Results indicate that t

关键词： colorectal cancer Bacterial infections Survival

comparative Analysis in Vitro of the Application of blue m Oral Gel versus chlorhexidine on Porphyromonas gingivalis:A Pilot Study

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Advances in Microbiology 2020年第4期10卷 194-201页

作者： Tatiana Miranda Deliberador Suyany Gabriely Weiss Felipe Rychuv Gabriele cordeiro Michele caroline Lima Ten cate Lucas Leonardi Joao Armando Brancher Rafaela Scariot Department of Dentistry School of Health SciencesUniversidade PositivoCuritibaBrazil

Oxygen is an essential nutrient for cellular metabolism, especially energy production. The substance is involved in multiple processes including oxidative killing of bacteria, reepithelialization, angiogenesis, and collagen synthesis. In order to test and compare the effects of the oxygen gel blue?m in vitro on Porphyromonas gingivalis, four groups were evaluated: 100% oxygen gel (B1), 75% oxygen gel (B2), 50% oxygen gel (B3), and 100% 0.12% chlorhexidine digluconate solution (c1). For this purpose, evaluations of the proportion of bacterial growth were performed, using the Agar diffusion test. The results demonstrated that blue?m at a dose of 100% and 75% is similar to chlorhexidine (p > 0.05);however blue?m at a concentration of 50% showed a lower inhibition halo when compared to chlorhexidine (p = 0.024). blue?m at higher concentrations provided inhibitory halo of Porphyromonas gingivalis similar to chlorhexidine digluconate, while blue?m at lower concentration had a lower bacterial inhibition halo compared to chlorhexidine.

关键词： Porphyromonas gingivalis Periodontics chlorhexidine Oxygen