Estrutura e propriedades de elipticinas

The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.

Modelos contínuos do solvente: fundamentos

Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution. The present work presents a detailed explanation of the physical foundations of continuum models. We discuss the polarization of a dielectric and its representation through the volume and surface polarization charges. The Poisson equation for a dielectric was obtained and we have also derived and discuss the apparent surface charge method and its application for free energy of solvation calculations.

Propriedades dinâmicas de fluidos por simulação computacional: métodos híbridos atomístico-contínuo

Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

Condições de equilíbrio termodinâmico: a função disponibilidade

The thermodynamic equilibrium is a state defined by conditions which depend upon some characteristics of the system. It requires thermal, mechanical, chemical and phase equilibrium. Continuum thermodynamics, its radical restriction usually called homogeneous processes thermodynamics, as well as the classical thermodynamic science of reversible processes, each of them defines equilibrium in a differing way. But these definitions lead to the same physical contents.

A segunda lei da termodinâmica

Considering intrinsic characteristics of the system exclusively, both statistical and information theory interpretations of the second law are used to provide more comprehensive meanings for the concepts of entropy, temperature, and Helmholtz and Gibbs energies. The coherence of Clausius inequality to these concepts is emphasized. The aim of this work is to re-discuss the second law of thermodynamics in accordance to homogeneous processes thermodynamics, a temporal science which is the very special oversimplification of continuum mechanics for spatially constant intensive properties.

Exploring potentialities of the HR-CS FAAS technique in the determination of Ni and Pb in mineral waters

National Health Surveillance Agency (ANVISA) established in the decree number 54 maximum allowed levels for Ni and Pb in mineral and natural waters at 20 µg L-1 and 10 µg L-1, respectively. For screening analysis purposes, the high-resolution continuum source flame atomic absorption spectrometry technique (HR-CS FAAS) was evaluated for the fast-sequential determination of nickel and lead in mineral waters.Two atomic lines for Ni (232.003 nm - main and 341.477 nm - secondary) and Pb (217.0005 nm - main and 283.306 nm - secondary) at different wavelength integrated absorbance (number of pixels) were evaluated. Sensitivity enhanced with the increase of the number of pixels and with the summation of the atomic lines absorbances. The main figures of merit associated to the HR-CS FAAS technique were compared with that obtained by line-source flame atomic absorption spectrometry (LS FAAS). Water samples were pre-concentrated about 5-fold by evaporation before analysis. Recoveries of Pb significantly varied with increased wavelength integrated absorbance. Better recoveries (92-93%) were observed for higher number of pixels at the main line or summating the atomic lines (90-92%). This influence was irrelevant for Ni, and recoveries in the 92-104% range were obtained in all situations.

Pesquisa em educação médica conduzida por estudantes: um ano de experiência do núcleo acadêmico de pesquisa em educação Médica

A pesquisa em educação médica vem se desenvolvendo muito nos últimos anos. A participação de estudantes nos processos de mudanças curriculares também é crescente e bastante contributiva. Ainda, a iniciação científica está sendo amplamente defendida por seu impacto positivo na formação profissional. Relatamos um ano de experiência do Núcleo Acadêmico de Pesquisa em Educação Médica (Napem), que integra as propostas de participação discente nas discussões de ensino médico através de trabalhos de iniciação científica em educação médica. O Napem foi fundado em 2008 e foi bem aceito na comunidade acadêmica da Faculdade de Medicina de Botucatu/Universidade Estadual Paulista (FMB/Unesp). Seus projetos de pesquisa atuais investigam: avaliação do curso médico, avaliação do estudante, fatores que influenciam a busca por iniciação científica, Ligas Acadêmicas e interdisciplinaridade. Estão envolvidos 17 estudantes e dez professores. Em um ano, o Napem apresentou trabalhos em congressos, publicou artigo em periódico indexado e está certificado como grupo de pesquisa no CNPq. Dentre seus desafios estão a necessidade de contínua renovação dos estudantes e o avanço nas pesquisas, de modo que os projetos não se encerrem em si mesmos, mas constituam um continuum de investigação à medida que novas informações sejam agregadas ao conhecimento.

A morbidade materna grave na qualificação da assistência: utopia ou necessidade?

No Brasil, onde 90% dos partos ocorrem em hospitais, 67,1% das mortes são devidas a causas obstétricas diretas, predominando transtornos hipertensivos, enquanto as causas obstétricas indiretas são responsáveis por um quarto do total. Como a morte materna é um evento incomum, estimado em 76/100.000, o estudo da morbidade materna grave, seguindo a tendência da literatura, pode contribuir para qualificar o cuidado obstétrico. A morbidade materna é um continuum que termina na morte, podendo-se reconhecer um grupo de extrema gravidade, conhecido como "near miss". Embora os conceitos sejam claros, não há consenso na literatura quanto aos critérios definidores dos casos de morbidade grave ou mesmo morbidade extremamente grave ou near miss. Sua prevalência pode variar, de 0,80-8,23%, a depender dos critérios de definição utilizados e da assistência à saúde oferecida na região. A caracterização da morbidade grave e, particularmente, do near miss, permite o monitoramento do processo de atenção obstétrica e pode qualificar o tratamento das urgências e emergências maternas, interrompendo o processo que pode levar ao óbito.

Aspectos epidemiológicos, clínicos, hematológicos e anatomopatológicos da leucemia eritroide aguda (LMA M6) em gatos

Os aspectos epidemiológicos, clínicos, hematológicos e anatomopatológicos da leucemia eritroide aguda (LMA M6) foram estudados em 10 gatos que morreram em consequência dessa condição. Os resultados obtidos diferem daqueles previamente descritos na literatura nos seguintes aspectos: 1) a doença ocorreu na forma de um modelo bimodal relacionado à idade dos gatos afetados, em que 50% tinham 1-3 anos de idade e 50% tinham 10 anos de idade ou mais; 2) quase todos os gatos afetados (87,5%) demonstravam policromasia, possivelmente decorrente de eritropoese extramedular; 3) em todos os casos havia múltiplos focos de células hematopoéticas, principalmente eritropoeticas, em múltiplos órgãos, que incluíam baço (85,7%), linfonodos (71,4%), fígado (57,1%) e rim (28,6%); 4) em alguns casos (28,6%) esses focos podiam ser vistos macroscopicamente, na forma de metástases, mas sempre diferiam histologicamente da medula óssea quanto à proporção dos precursores eritroides envolvidos; 5) em pelo menos um caso ocorreu um continuum patologicum até outra forma de LMA (LMA M4), um fenômeno denominado "infidelidade de linhagem". Esse artigo discute essas diferenças e reforça os critérios fundamentais para se estabelecer o diagnóstico definitivo dessa que é a forma mais importante de leucemia em gatos na nossa região.

Gas-solid two-phase flow in the riser of circulating fluidized beds: mathematical modelling and numerical simulation

A mathematical model is developed for gas-solids flows in circulating fluidized beds. An Eulerian formulation is followed based on the two-fluids model approach where both the fluid and the particulate phases are treated as a continuum. The physical modelling is discussed, including the formulation of boundary conditions and the description of the numerical methodology. Results of numerical simulation are presented and discussed. The model is validated through comparison to experiment, and simulation is performed to investigate the effects on the flow hydrodynamics of the solids viscosity.

La Selva Viajera: Rutas del chamanismo ayahuasquero entre Europa y América

Este texto explora una dimensión particular des las prácticas religiosas en migración. El fenómeno chamánico constituye actualmente un paisaje multipolar, atravesado por desplazamientos regulares de expertos en rituales y de practicantes, a la vez que por la mobilidad y la constante reconfiguración de las prácticas rituales. Estas itinerancias y estancias transcontinentales marcan a las comunidades locales, llevándolas hacia una reformulación de sus propios rituales de uso interno o regional. El chamanismo en su versión transcontinental se estructura según un continuum organizacional en diversas escalas que abre, enmarca, y reproduce los itinerarios que relacionan a los territorios del chamanismo habitualmente llamado "étnico" con las recomposiciones urbanas tanto a nivel nacional como internacional. Este continuum se sitúa efectivamente en el cruce de los "chamanismos urbanos" nacionales e internacionales que se construyen alrededor de la doble figura del "indígena" y de la "selva", en cuanto recursos simbólicos revalorizados. Por ende, este texto se propone analizar el papel central de la capacidad chamánica, reclasificada como "saber", para la reformulación el replanteamiento de las jerarquías simbólicas de validez nacional e internacional, instituidas durante la colonización.

Dimensionality of the premenstrual syndrome: confirmatory factor analysis of premenstrual dysphoric symptoms among college students

Premenstrual syndrome and premenstrual dysphoric disorder (PMDD) seem to form a severity continuum with no clear-cut boundary. However, since the American Psychiatric Association proposed the research criteria for PMDD in 1994, there has been no agreement about the symptomatic constellation that constitutes this syndrome. The objective of the present study was to establish the core latent structure of PMDD symptoms in a non-clinical sample. Data concerning PMDD symptoms were obtained from 632 regularly menstruating college students (mean age 24.4 years, SD 5.9, range 17 to 49). For the first random half (N = 316), we performed principal component analysis (PCA) and for the remaining half (N = 316), we tested three theory-derived competing models of PMDD by confirmatory factor analysis. PCA allowed us to extract two correlated factors, i.e., dysphoric-somatic and behavioral-impairment factors. The two-dimensional latent model derived from PCA showed the best overall fit among three models tested by confirmatory factor analysis (c²53 = 64.39, P = 0.13; goodness-of-fit indices = 0.96; adjusted goodness-of-fit indices = 0.95; root mean square residual = 0.05; root mean square error of approximation = 0.03; 90%CI = 0.00 to 0.05; Akaike's information criterion = -41.61). The items "out of control" and "physical symptoms" loaded conspicuously on the first factor and "interpersonal impairment" loaded higher on the second factor. The construct validity for PMDD was accounted for by two highly correlated dimensions. These results support the argument for focusing on the core psychopathological dimension of PMDD in future studies.

Evaluation of Toll-like, chemokine, and integrin receptors on monocytes and neutrophils from peripheral blood of septic patients and their correlation with clinical outcomes

Recognition of pathogens is performed by specific receptors in cells of the innate immune system, which may undergo modulation during the continuum of clinical manifestations of sepsis. Monocytes and neutrophils play a key role in host defense by sensing and destroying microorganisms. This study aimed to evaluate the expression of CD14 receptors on monocytes; CD66b and CXCR2 receptors on neutrophils; and TLR2, TLR4, TLR5, TLR9, and CD11b receptors on both cell types of septic patients. Seventy-seven septic patients (SP) and 40 healthy volunteers (HV) were included in the study, and blood samples were collected on day zero (D0) and after 7 days of therapy (D7). Evaluation of the cellular receptors was carried out by flow cytometry. Expression of CD14 on monocytes and of CD11b and CXCR2 on neutrophils from SP was lower than that from HV. Conversely, expression of TLR5 on monocytes and neutrophils was higher in SP compared with HV. Expression of TLR2 on the surface of neutrophils and that of TLR5 on monocytes and neutrophils of SP was lower at D7 than at D0. In addition, SP who survived showed reduced expression of TLR2 and TLR4 on the surface of neutrophils at D7 compared to D0. Expression of CXCR2 for surviving patients was higher at follow-up compared to baseline. We conclude that expression of recognition and cell signaling receptors is differentially regulated between SP and HV depending on the receptor being evaluated.

Public management, policy capacity, innovation and development

In this paper we discuss the question of what factors in development policy create specific forms of policy capacity and under what circumstances developmentoriented complementarities or mismatches between the public and private sectors emerge. We argue that specific forms of policy capacity emerge from three interlinked policy choices, each fundamentally evolutionary in nature: policy choices on understanding the nature and sources of technical change and innovation; on the ways of financing economic growth, in particular technical change; and on the nature of public management to deliver and implement both previous sets of policy choices. Thus, policy capacity is not so much a continuum of abilities (from less to more), but rather a variety of modes of making policy that originate from co-evolutionary processes in capitalist development. To illustrate, we briefly reflect upon how the East Asian developmental states of the 1960s-1980s and Eastern European transition policies since the 1990s led to almost opposite institutional systems for financing, designing and managing development strategies, and how this led, through co-evolutionary processes, to different forms of policy capacity.