Analyzing the n→π* Electronic Transition of Formaldehyde in Water. A Sequential Monte Carlo/Time-Dependent Density Functional Theory

The n→π* absorption transition of formaldehyde in water is analyzed using combined and sequential classical Monte Carlo (MC) simulations and quantum mechanics (QM) calculations. MC simulations generate the liquid solute-solvent structures for subsequent QM calculations. Using time-dependent density functional theory in a localized set of gaussian basis functions (TD-DFT/6-311++G(d,p)) calculations are made on statistically relevant configurations to obtain the average solvatochromic shift. All results presented here use the electrostatic embedding of the solvent. The statistically converged average result obtained of 2300 cm-1 is compared to previous theoretical results available. Analysis is made of the effective dipole moment of the hydrogen-bonded shell and how it could be held responsible for the polarization of the solvent molecules in the outer solvation shells.

Capacidade para o trabalho: revisão de literatura

O objetivo deste trabalho é apresentar uma revisão de literatura sobre a capacidade para o trabalho de trabalho e envelhecimento funcional. Foi realizada uma extensa busca de publicações do período de 1966 a 2006, usando as bases de dados MEDLINE, Lilacs e SciELO. São apresentados vários aspectos relativos à capacidade para o trabalho: o contexto histórico no qual o tema emergiu, o referencial teórico, os fatores determinantes, um modelo explicativo, a metodologia atual para avaliar e monitorar a capacidade para o trabalho e a importância de sua promoção. Também é destacada a situação atual da pesquisa, prática e perspectivas futuras relativas ao tema. No contexto do envelhecimento da força de trabalho, a capacidade para o trabalho tornou-se um indicador importante em função de suas consequências para a saúde, bem-estar e empregabilidade dos trabalhadores, com impactos para os indivíduos, organizações e sociedade. As questões sobre o tema, apesar de relevantes, ainda carecem de maior atenção.

Diet quality index adjusted for energy requirements in adults

This study aimed to develop a diet quality index (DQI-a) adjusted for energy requirement. Dietary intake of adults was assessed using 24-hour food recall. The DQI was developed for scores evenly distributed across ten items characterizing different aspects of diet: food groups, nutrients, and variety. The components categorized under the food groups from the Dietary Guide for Brazilians were adjusted according to the estimated energy requirements of the population studied. Index consistency and correlation with nutrients of the diet was analyzed by Cronbach's alpha. A total of 737 individuals were assessed and energy requirements ranged from 1,800 to 2,500kcal among women and 2,500 to 3,400kcal in men. The food group with greatest variation in total portions was cereals and tubers. Cronbach's alpha of the DQI-a was 0.643 and the index correlated with most of the nutrients. The DQI-a can be considered a valuable instrument for assessing diet quality of the Brazilian population.

Qualidade de vida e fatores associados em idosos dependentes em uma cidade do interior do Nordeste

OBJETIVO: Este estudo tem por objetivo verificar a influência de fatores sociodemográficos, condições de saúde, capacidade funcional e dinâmica familiar na qualidade de vida de idosos dependentes residentes em domicílio em uma cidade do interior da região do Nordeste. MÉTODOS: Trata-se de uma pesquisa de caráter analítico com delineamento transversal. A amostra deste estudo foi composta por 117 idosos dependentes, cadastrados nas Unidades de Saúde da Família da área de abrangência do bairro do Jequiezinho, no município de Jequié, BA. Os instrumentos de coleta de dados utilizados foram o WHOQOL-OLD, o Índice de Barthel, o Apgar de Família e o levantamento de dados sociodemográficos e condições de saúde. RESULTADOS: Com a aplicação do Teste do qui-quadrado (x²) encontrou-se diferença estatística entre comprometimento da qualidade de vida e da dinâmica familiar, com exceção do domínio autonomia (p = 0,061) da qualidade de vida. CONCLUSÕES: Apenas o comprometimento da dinâmica familiar influencia de maneira negativa a qualidade de vida dos idosos dependentes, uma vez que, quanto mais prejudicada a funcionalidade familiar, pior a qualidade de vida desses.

Satisfação no trabalho e capacidade para o trabalho entre docentes universitários

O objetivo principal deste estudo foi verificar a correlação entre satisfação no trabalho e capacidade para o trabalho de docentes universitários. Este é um estudo transversal de abordagem quantitativa. Dele fizeram parte 154 docentes, dos quais 50,6% eram homens e 49,4% eram mulheres e cuja idade média era de 39,25 anos. A coleta de dados incluiu três questionários: 1. Dados sociodemográficos e funcionais, 2. Escala de satisfação no trabalho; 3. Índice de capacidade para o Trabalho - ICT. A satisfação no trabalho e o ICT mostraram correlação estatisticamente significativa (r=0,23, p<0,01). Conclui-se que o aumento da satisfação no trabalho pode melhorar a capacidade para o trabalho entre os docentes.

Effect of an energy-deficient diet on populations of ciliate protozoans in bovine rumen

Ten young rumen-cannulated crossbred steers were randomly divided into two groups: a control group (C; n=4), which was fed a balanced diet for daily weight gain of 900g; and a pronounced energy-deprived group (PED; n=6), receiving 30% less of the required energy for maintenance. After 140 days of these alimentary regimes, rumen fluid and urine samples were collected for biochemical and functional tests, before feeding and at 1, 3, 6, and 9 hours after feeding. The energy-deprivation diet caused a significant reduction in the number of Entodinium, Eodinium, Isotricha, Dasytricha, Eremoplastron, Eudiplodinium, Metadinium, Charonina, Ostracodinium, and Epidinium protozoa. There was no effect of the time of sampling in both groups on the total number of ciliates in rumen fluid. A higher number of protozoan forms in binary division were recorded in the control group, at the 6th and 9th hours after feeding (P<0.019). There was a high positive correlation between the total count of protozoans in rumen fluid and glucose fermentation, ammonia, and urinary allantoin excretion index; and a negative correlation between the total count of protozoa and metilene blue reduction, and a medium correlation between the total count of protozoa and total volatile fatty acids concentration. The determination of the protozoa populations does not imply in the use of complex and hard-to-execute techniques, although it is time consuming and needs practice. This exam particularly helps in clinical expected diagnosis.

Body Mass Index, Cigarette Smoking, and Alcohol Consumption and Cancers of the Oral Cavity, Pharynx, and Larynx: Modeling Odds Ratios in Pooled Case-Control Data

study-specific results, their findings should be interpreted with caution

Reflexões acerca das relções entre representação temática e descritiva

It presents the importance of integrating the thematic representation into the descriptive one, revealing the theoretical and practical aspects of these disciplines and tracing relationships between them. The goal of this work is to discuss the conceptual models Functional Requirements for Bibliographic Records (FRBR), Functional Requirements for Subject Authority Data (FRAD) and Functional Requirements for Subject Authority Data (FRSAD), illustrating them with the work of information search done by the user on a system. It emphasizes the importance of specific knowledge, without losing the viewpoint of both areas as complementary ones. The theoretical and methodological approach is based on the theoretical and conceptual research on the discussed thematics so as to analyze the facts available in the literature as well as to consider their practical applicability. We conclude that there is a happy and necessary integration between the thematic and descriptive representations that optimizes the informational access, though the second discipline is still regarded by many as pure physical description in manual catalogs.

Density functional theory study of Fe(3)Ga

First-principles scalar relativistic calculations in supercells of 16 atoms are used to represent disordered B2 ordering of Fe(3)Ga in order to observe the effect of Ga-Ga pairs on the electronic structure of this alloy. From a comparison with pure bcc Fe it is observed that the energy position and occupation of e(g) and t(2g) states are largely affected by the Ga-Ga pairs and strengthened intraplane interactions takes place. The results show that a larger hybridization of the conduction band is in the source of the magnetostriction enhancement experimentally observed in Galfenol. (C) 2011 American Institute of Physics. [doi:10.1063/1.3525609]

Anticipation of pain enhances the nociceptive transmission and functional connectivity within pain network in rats

Background: Expectation is a very potent pain modulator in both humans and animals. There is evidence that pain transmission neurons are modulated by expectation preceding painful stimuli. Nonetheless, few studies have examined the influence of pain expectation on the pain-related neuronal activity and the functional connectivity within the central nociceptive network. Results: This study used a tone-laser conditioning paradigm to establish the pain expectation in rats, and simultaneously recorded the anterior cingulate cortex (ACC), the medial dorsal thalamus (MD), and the primary somatosensory cortex (SI) to investigate the effect of pain expectation on laser-induced neuronal responses. Cross-correlation and partial directed coherence analysis were used to determine the functional interactions within and between the recorded areas during nociceptive transmission. The results showed that under anticipation condition, the neuronal activity to the auditory cue was significantly increased in the ACC area, whereas those to actual noxious stimuli were enhanced in all the recorded areas. Furthermore, neuronal correlations within and between these areas were significantly increased under conditions of expectation compared to those under non-expectation conditions, indicating an enhanced synchronization of neural activity within the pain network. In addition, information flow from the medial (ACC and MD) to the lateral (SI cortex) pain pathway increased, suggesting that the emotion-related neural circuits may modulate the neuronal activity in the somatosensory pathway during nociceptive transmission. Conclusion: These results demonstrate that the nociceptive processing in both medial and lateral pain systems is modulated by the expectation of pain.

AtPIN: Arabidopsis thaliana Protein Interaction Network

Background: Protein-protein interactions (PPIs) constitute one of the most crucial conditions to sustain life in living organisms. To study PPI in Arabidopsis thaliana we have developed AtPIN, a database and web interface for searching and building interaction networks based on publicly available protein-protein interaction datasets. Description: All interactions were divided into experimentally demonstrated or predicted. The PPIs in the AtPIN database present a cellular compartment classification (C(3)) which divides the PPI into 4 classes according to its interaction evidence and subcellular localization. It has been shown in the literature that a pair of genuine interacting proteins are generally expected to have a common cellular role and proteins that have common interaction partners have a high chance of sharing a common function. In AtPIN, due to its integrative profile, the reliability index for a reported PPI can be postulated in terms of the proportion of interaction partners that two proteins have in common. For this, we implement the Functional Similarity Weight (FSW) calculation for all first level interactions present in AtPIN database. In order to identify target proteins of cytosolic glutamyl-tRNA synthetase (Cyt-gluRS) (AT5G26710) we combined two approaches, AtPIN search and yeast two-hybrid screening. Interestingly, the proteins glutamine synthetase (AT5G35630), a disease resistance protein (AT3G50950) and a zinc finger protein (AT5G24930), which has been predicted as target proteins for Cyt-gluRS by AtPIN, were also detected in the experimental screening. Conclusions: AtPIN is a friendly and easy-to-use tool that aggregates information on Arabidopsis thaliana PPIs, ontology, and sub-cellular localization, and might be a useful and reliable strategy to map protein-protein interactions in Arabidopsis. AtPIN can be accessed at http://bioinfo.esalq.usp.br/atpin.

GLOBAL SOLUTIONS FOR ABSTRACT FUNCTIONAL DIFFERENTIAL EQUATIONS WITH NONLOCAL CONDITIONS

In this paper we study the existence of global solutions for a class of abstract functional differential equation with nonlocal conditions. An application is considered.

ProbFAST: Probabilistic Functional Analysis System Tool

Background: The post-genomic era has brought new challenges regarding the understanding of the organization and function of the human genome. Many of these challenges are centered on the meaning of differential gene regulation under distinct biological conditions and can be performed by analyzing the Multiple Differential Expression (MDE) of genes associated with normal and abnormal biological processes. Currently MDE analyses are limited to usual methods of differential expression initially designed for paired analysis. Results: We proposed a web platform named ProbFAST for MDE analysis which uses Bayesian inference to identify key genes that are intuitively prioritized by means of probabilities. A simulated study revealed that our method gives a better performance when compared to other approaches and when applied to public expression data, we demonstrated its flexibility to obtain relevant genes biologically associated with normal and abnormal biological processes. Conclusions: ProbFAST is a free accessible web-based application that enables MDE analysis on a global scale. It offers an efficient methodological approach for MDE analysis of a set of genes that are turned on and off related to functional information during the evolution of a tumor or tissue differentiation. ProbFAST server can be accessed at http://gdm.fmrp.usp.br/probfast.

EXISTENCE RESULTS FOR ABSTRACT NEUTRAL FUNCTIONAL DIFFERENTIAL EQUATIONS

In this paper we discuss the existence of solutions for a class of abstract partial neutral functional differential equations.

Short-term nutritional counseling reduces body mass index, waist circumference, triceps skinfold and triglycerides in women with metabolic syndrome

Background: It is recognized that the growing epidemic of metabolic syndrome is related to dietary and lifestyle changes. Objective: The purpose of this study was to evaluate short-term application of nutritional counseling in women with metabolic syndrome. Methods: This follow-up study was conducted from September to November 2008 with thirty three women >= 35 years old screened clinically for nutritional counseling. Dietary intake was reported, and biochemical and body composition measures were taken at baseline and after three months of follow-up. Results: Of the 33 women evaluated, 29 patients completed the study. The prevalence of type 2 diabetes mellitus, hypertension, dyslipidemia, and obesity was high at 38%, 72.4%, 55.2%, and 75.8%, respectively. At the end of three-months of follow-up, a significant decline in body mass index, waist circumference, triceps skinfold, and triglycerides was observed, as was an increase in calcium and vitamin D intake. The multiple regression analysis showed that changes in body mass index, triceps skinfold, waist circumference and triglyceride levels after nutritional intervention were positively associated with changes in anthropometric (loss of body weight) and biochemical (decrease of TG/HDL-c ratio) parameters. Moreover, waist circumference changes were negatively associated with changes in calcium and vitamin D intake. Conclusion: Short-term nutritional counseling improved some factors of metabolic syndrome. Moreover, the increases in calcium and vitamin D consumption can be associated with the improvement in markers of metabolic syndrome.