Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Modelagem estocástica do índice de radiação ultravioleta na costa leste do nordeste do Brasil

The increase in ultraviolet radiation (UV) at surface, the high incidence of non-melanoma skin cancer (NMSC) in coast of Northeast of Brazil (NEB) and reduction of total ozone were the motivation for the present study. The overall objective was to identify and understand the variability of UV or Index Ultraviolet Radiation (UV Index) in the capitals of the east coast of the NEB and adjust stochastic models to time series of UV index aiming make predictions (interpolations) and forecasts / projections (extrapolations) followed by trend analysis. The methodology consisted of applying multivariate analysis (principal component analysis and cluster analysis), Predictive Mean Matching method for filling gaps in the data, autoregressive distributed lag (ADL) and Mann-Kendal. The modeling via the ADL consisted of parameter estimation, diagnostics, residuals analysis and evaluation of the quality of the predictions and forecasts via mean squared error and Pearson correlation coefficient. The research results indicated that the annual variability of UV in the capital of Rio Grande do Norte (Natal) has a feature in the months of September and October that consisting of a stabilization / reduction of UV index because of the greater annual concentration total ozone. The increased amount of aerosol during this period contributes in lesser intensity for this event. The increased amount of aerosol during this period contributes in lesser intensity for this event. The application of cluster analysis on the east coast of the NEB showed that this event also occurs in the capitals of Paraiba (João Pessoa) and Pernambuco (Recife). Extreme events of UV in NEB were analyzed from the city of Natal and were associated with absence of cloud cover and levels below the annual average of total ozone and did not occurring in the entire region because of the uneven spatial distribution of these variables. The ADL (4, 1) model, adjusted with data of the UV index and total ozone to period 2001-2012 made a the projection / extrapolation for the next 30 years (2013-2043) indicating in end of that period an increase to the UV index of one unit (approximately), case total ozone maintain the downward trend observed in study period

Equações de Predição das Exigências de Proteína Bruta para Matrizes Pesadas em Crescimento

The objective of this work was to determine the crude protein requirements for broiler breeder pullets, using the factorial method. The protein requirements for maintenance were obtained by comparative slaughter technique and also by nitrogen balance technique, as usual. In the case of comparative slaughter technique we have examined the nitrogen retained as function of different nitrogen intake levels (ad libitum, 54, 24 and 19% of the ad libitum). For the nitrogen balance technique it has been investigated the nitrogen balance as function of nitrogen intake, at different protein levels (16, 10 6 and 3% CP). The results obtained were 3.77 and 2.02 CP/kg(0.75)/day for comparative slaughter and nitrogen balance techniques, respectively. The protein requirements for weight gain were achieved by weekly following the nitrogen level in the body, during the period from 3 to 20 weeks of age. The results were 350, 406 and 463 mg of CP/g of gain in the phases of 3 to 8, 9 to 14 and 15 to 20 weeks, respectively.

Equações de predição das exigências protéicas para frangos de corte

O objetivo do trabalho foi determinar equações de predição das exigências de proteína bruta (PB) para frangos de corte machos e fêmeas através do método fatorial. Na determinação das exigências de proteína bruta para mantença, foi utilizada a técnica do balanço de nitrogênio. As exigências de proteína bruta para o crescimento foram determinadas em função do conteúdo de nitrogênio na carcaça e a eficiência de utilização do nitrogênio da dieta. A partir dos valores das exigências para mantença e para crescimento foram elaboradas equações de predição para as exigências diárias de PB (g/ ave/ dia) para frangos de corte machos (7 a 21 dias - PB = 1,323xP0,75 + 0,256xG, 22 a 42 dias - PB = 1,323xP0,75 + 0,277xG e 43 a 56 dias - PB = 1,323xP0,75 + 0,283xG) e fêmeas (7 a 21 dias - PB = 1,748xP0,75 + 0,258xG, 22 a 42 dias - PB = 1,748xP0,75 + 0,274xG, e 43 a 56 dias - PB = 1,748xP0,75 + 0,300xG), em que P = peso corporal (kg) e G = ganho de peso diário (g/dia). Recomenda-se a utilização das equações para a determinação das exigências mínimas de nitrogênio ou proteína bruta somente com atenção no atendimento das exigências em aminoácidos.

Desvios de finalidade no Direito Constitucional Tributário brasileiro: aspectos estruturais e teleológicos da tributação na Constituição Federal de 1988

This work deals with considerations regarding common types of tax misuse that are present in the 1988 Brazilian Constitution. Thus, the work aims to unveil dogmatic features present in these practices that are considered illegal and are beset with vices such as power misusage. The research also aims to acknowledge the unconstitutionality issues regarding other guidance on behalf of goods that are responsible for the gradual positive approach realized by the 1988 Brazilian Federal Constitution. Thus, the work systematically used methodological procedures that aim to interpret the logical premises present as in the structure proposed by incidence rule matrix as in Ihering´s correction criteria considered as effective in itself. This is done also considering themes such as the Brazilian Public Tax legal matters. The work also performs a teleological debate of the Brazilian National Tax System as well as other related themes. It is understood that power misusage or any regards increase in aliquots. This can be observed in the quantitative criteria present in central aspects regarding taxes that are described in the constitutional regime either regulatory or induced nature, such as §1º, of the normative information present in article number 153 which is considered predominantly as tax raising such as pointed out in the 1988 Brazilian Constitution. On the other hand, it is seen that the type of misguidance with goods is understood as a practice that deviates as well as cuts connection with (rectius, unattaches) tax resources that are gathered and destined to specific constitutional purposes. At the end, the work deals with issues that aim to identify possible causes that lead to the use of norms and patterns that regulate such deviations. The research emphasizes ratio issues that are present in tax inspection proposals and invalidation that aim to restore the logical compatibility of these normative actions included in the Constitutional Tax Legal matters that was put forth by the 1988 Brazilian Federal Constitution

Uma reavaliação do pensamento lógico de George Boole à luz da história da matemática

The aim of the present study is to reevaluate the logical thought of the English mathematician George Boole (1815 - 1864). Thus, our research centers on the mathematical analysis of logic in the context of the history of mathematics. In order to do so, we present various biographical considerations about Boole in the light of events that happened in the 19th century and their consequences for mathematical production. We briefly describe Boole's innovations in the areas of differential equations and invariant theory and undertake an analysis of Boole's logic, especially as formulated in the book The Mathematical Analysis of Logic, comparing it not only with the traditional Aristotelian logic, but also with modern symbolic logic. We conclude that Boole, as he intended, expanded logic both in terms of its content and also in terms of its methods and formal elaboration. We further conclude that his purpose was the mathematical modeling of deductive reasoning, which led him to present an innovative formalism for logic and, because the different ways it can be interpreted, a new conception of mathematics

Utilizando processos geométricos da história da matemática para o ensino de equações do 2º grau

The present work had as principal objective to analyze the, 9th grade students understanding about the solutions of an equation of the 2° degree, using geometric processes of the History of the Mathematics. To do so, the research had as base the elaboration and application of a group of teaching activities, based on Jean Piaget's construtivism. The research consisted of a methodological intervention, that has as subjects the students of a group of 9th grade of the State School José Martins de Vasconcelos, located in the municipal district of Mossoró, Rio Grande do Norte. The intervention was divided in three stages: application of an initial evaluation; development of activities‟ module with emphasis in constructive teaching; and the application of the final evaluation. The data presented in the initial evaluation revealed a low level of the students' understanding with relationship to the calculation of areas of rectangles, resolution of equations of the 1st and 2nd degrees, and they were to subsidize the elaboration of the teaching module. The data collected in the initial evaluation were commented and presented under descriptive statistics form. The results of the final evaluation were analyzed under the qualitative point of view, based on Richard Skemp's theory on the understanding of mathematical concepts. The general results showed a qualitative increase with relationship to the students' understanding on the mathematical concepts approached in the intervention. Such results indicate that a methodology using the previous student‟s knowledge and the development of teaching activities, learning in the construtivist theory, make possible an understanding on the part of the students concerning the thematic proposal

De solutione problematum diophanteorum per números integros : o primeiro trabalho de Euler sobre equações diofantinas

The present dissertation analyses Leonhard Euler´s early mathematical work as Diophantine Equations, De solutione problematum diophanteorum per números íntegros (On the solution of Diophantine problems in integers). It was published in 1738, although it had been presented to the St Petersburg Academy of Science five years earlier. Euler solves the problem of making the general second degree expression a perfect square, i.e., he seeks the whole number solutions to the equation ax2+bx+c = y2. For this purpose, he shows how to generate new solutions from those already obtained. Accordingly, he makes a succession of substitutions equating terms and eliminating variables until the problem reduces to finding the solution of the Pell Equation. Euler erroneously assigns this type of equation to Pell. He also makes a number of restrictions to the equation ax2+bx+c = y and works on several subthemes, from incomplete equations to polygonal numbers

Modelagem e estimação de parâmetros genéticos e fenotípicos para pesos do nascimento à seleção (378 dias) de machos Nelore

Genetic parameters for weights (17, 942 records), obtained in intervals of 60 days, from the birth to selection (378 days of age), of 2,582 males of the Nellore breed was estimated in univariate analyses by the Maximum Restricted Likelihood method. The models of analysis models included the fixed effects of contemporary groups, month of birth, mother age and age when the weights were collected as covariate. Three models differing in random effects were tested: the model 1 (M1) was adjusted for the direct and maternal addictive genetic effects and maternal permanent environment; in model 2 (M2) the maternal genetic effect was excluded; and the model 3 (M3) was only adjusted for the direct addictive genetic effect. The test of likelihood (LRT) detected significant differences, for all the ages, of M2 and M1 in relation to the simple model (M3), evidencing the importance of the maternal effects. Except for the birth weight (0.40), low values (0.05 to 0.12) of h(2) were found for M1 and M2 until 8 months of age and, after this period, reasonable increase could be observed, reaching 0.28 until 13 months of age. The estimates of the total variance fraction, due to the effect of maternal permanent environment, were high and practically became unaffected between the models 1 and 2. Maternal effects, not necessarily decomposed (in genetic addictive and permanent environment), affected the Nellore males growth. Models that contemplate maternal effects, besides the genetic addictive direct effects, are more realistic to describe the trajectory of the variances in the initial phases of growth of Nelore male calves.

Índice de cobertura vegetal e sua modelagem para cultivares de soja no sul de Minas Gerais

A cobertura vegetal do solo é decisiva para redução dos efeitos erosivos do impacto direto das gotas de chuva na superfície do solo. Desta forma, objetivou-se com este estudo determinar o índice de cobertura vegetal (CV) e desenvolver modelos para sua estimativa para a cultura da soja, usando os atributos climáticos no período de chuvas intensas no Sul de Minas Gerais. As determinações da CV foram feitas semanalmente, na área experimental do Departamento de Ciência do Solo, Universidade Federal de Lavras (UFLA), no período de novembro de 1999 a maio de 2000, em 28 cultivares de soja com potencial para cultivo nesta região. Para avaliação da cobertura vegetal foi utilizada a metodologia descrita por Stocking (1988). Na modelagem procurou-se relacionar a CV com os valores acumulados dos seguintes atributos climáticos: temperatura média (Tmed), precipitação (PREC) e umidade relativa do ar (UR). Os valores de cobertura vegetal apresentaram uma amplitude de variação de 56 a 83%, sendo BR 162, LO 12 L e M. Soy 108 as cultivares mais eficientes e FT Abyara e Tucano as menos eficientes. O hábito diferencial de crescimento das cultivares ajuda a explicar esse comportamento. O modelo ajustado adequado para estimativa da CV foi: CV = 116589,976 + 0,422 . Tmed + 0,132 . PREC - 0,095 . UR + 0,000024 . Tmed², R² = 0,99 (P < 0,01). A determinação da CV nas diferentes fases de desenvolvimento da cultura é de grande importância, uma vez que seu estabelecimento coincide com o período de maior potencial erosivo das chuvas na região estudada.

Análise dos marcos teóricos e estruturais do currículo de graduação em enfermagem no Rio Grande do Norte

This research had as its guiding question: what theoretical and structural milestone of graduation nursing curriculum of public universities in the State of Rio Grande do Norte? The objectives of this study were: Analyze theoretical and structural milestones of graduation nursing curriculum of public universities in the State of Rio Grande do Norte; Identify the theoretical milestone and training models that guide the structural milestones of nursing curriculum courses of public universities studied; Analyze the training concepts of curriculums from the voices of the coordinators of the courses. This is a qualitative study, analytical, with discussions of the documentary and empirical research. Ten teachers participated who act as coordinators of the graduation courses in nursing or academic advisors, in UFRNCentral Campus in Natal and Health Sciences College (Facisa), in Santa Cruz-and on UERN -Campus Caicó, Mossoró and Pau dos Ferros. The information collected by interview was analyzed by sociology or symbolic cartography of Boaventura de Sousa Santos. The research was approved by the Research Ethics Committee of the UERN by the CAAE: 03610912.7.0000.5294. All the participants signed the Free Consent and clarified Term The results and discussion were presented in four scientific articles. The first article, titled the Pedagogical projects in nursing analysis in the light of the symbolic cartography, features the use of cartographic method in the researches and in the study of nursing curriculums. In the article The Analysis of theoretical-philosophical, structural and referential milestones in nursing curriculums, these milestones are renowned in curriculums of UERN and UFRN. The main challenges faced in the implementation of supervised internship in nursing provide a reflection on the difficulties that the internship supervisors present, especially with the relationship between education/service and the articulation theory/practice. In the last article are discussed the changes in nursing training from the former student profile, who won a boost from the curricular changes proposed by the national curriculum guidelines. The study concluded, by the analysis of theoretical and structural milestones of nursing curriculum courses of public universities of Rio Grande do Norte, that there is an explicit intention to train nurses for the health system and a search on innovative teaching projects in accordance with the national curriculum guidelines for the area of nursing. The thesis defended in this investigation was that the curriculum of public institutions of higher education in nursing in the State of Rio Grande do Norte advanced from a training focusing on biologicist model, flexneriana guidelines, for teaching able to articulate the health with the social, political and cultural issues

Avaliação das equações de predição das exigências de proteína para matrizes pesadas na fase de crescimento

Objetivou-se avaliar as equações para predição das exigências protéicas de matrizes pesadas em crescimento, desenvolvidas em estudos anteriores na Faculdade de Ciências Agrárias e Veterinárias da UNESP, Jaboticabal, tendo como padrão de comparação as recomendações estabelecidas pelo manual de criação da linhagem. Foram utilizadas 288 matrizes pesadas da linhagem Hubbard Hy-Yield, com cinco semanas de idade, em delineamento inteiramente casualizado, com dois tratamentos e seis repetições, sendo 24 aves por unidade experimental até 14 semanas e, de 15 a 20 semanas de idade, 20 aves por unidade experimental. Um tratamento foi representado pelas recomendações protéicas para a linhagem (testemunha) e o outro pelas seguintes equações de predição das exigências de proteína: de 5 a 8 semanas PB (g/ave/dia) = 2,02.P0,75+ 0,350.G, 9 a 14 semanas - PB = 2,02.P0,75 + 0,406.G e de 15 a 20 semanas PB = 2,02.P0,75 + 0,463.G, em que P é o peso corporal (kg) e G, o ganho de peso diário (g). Os resultados indicaram que as equações de predição para proteína, apesar de não comprometerem o peso ou a uniformidade corporal em relação ao tratamento testemunha, determinaram menor porcentagem de peito e maior de gordura abdominal e maior teor de gordura na carcaça, sendo atribuído à menor ingestão de proteína proporcionada pelas equações de predição e, conseqüentemente, deficiência em relação a alguns aminoácidos que não foram suplementados.

Estudo numérico do comportamento de muros de arrimo em alvenaria estrutural de blocos vazados

Usually masonry structures has low tension strength, hence the design to flexural efforts can results in high reinforcement ratio, specification of high unit and prism strength, structural members with larger section dimensions and modification in structural arrangement to be possible to use masonry members. The main objective of this study is to evaluate the stiffness, the efforts distribution and the effect of horizontal elements (girders) and vertical elements (counterforts) distribution on the behavior of masonry blocks retaining walls. For this purpose, numerical modeling was performed on typical retaining wall arrangements by varying the amount and placement of horizontal and vertical elements, beyond includes elements simulating the reactions of the soil supporting the foundation of the wall. The numerical modeling also include the macro modeling strategy in which the units, mortar and grout are discretized by a standard volume that represents the masonry elastic behavior. Also, numerical model results were compared with those ones of simplified models usually adopted in bending design of masonry elements. The results show horizontal displacements, principal and shear stresses distribution, and bending moments diagrams. From the analysis it was concluded that quantity and manner of distribution of the girders are both important factors to the panel flexural behavior, the inclusion of the foundation changed significantly the behavior of the wall, especially the horizontal displacements, and has been proposed a new way of considering the flanges section of the counterforts

Modelagem da decisão por pacotes de viagem: um estudo usando processo de hierarquia analítica AHP

The objective of this dissertation is to propose a Multi Criteria Decision Aid Model to be used by the costumers of the travel agencies and help them to choose the best package travel. The main objective is to contribute for the simplification of the travel package decision choice from the identification of the models of values and preference of the customers and applying them to the existing package. It is used the Analytic Hierarchy Process (AHP) method to structuralize a decision hierarchic model composed by six criteria (package cost, hotel category, security of the city, travel time, direct flight and position in ranking of the 10 most visited destination) and five real alternatives of packages for a holiday of three days created from travel agency data. The decision analysis was realized for the choice of a travel package by a group composed by two couples that regularly travels together, to which was asked to do a pairwise judgment of the criteria and the alternatives. The mains results show that, although been a group that travels together, there are different models of values in the weights of the criteria and a certain convergence in the scales of preferences of the alternatives in the criteria. It was not pointed a dominant alternative for all the members of the group separately, but an analysis of a total utility of the group shows a classification and an order of the travel packages and an alternative clearly in front of the others. The sensitivity analysis revels that there are changes in the ranking, but the two alternatives best classified in the normal analysis are the same ones in the sensitivity analysis, although with the positions changed. The analysis also led to a simplification of the process with the exclusion of alternatives dominated for the others ones. As main conclusion, it is evaluated that the model and method suggested allow a simplification of the decision process in the choice of travel packages

Modelagem de dados de falhas de equipamentos de sub-superfície em poços de petróleo da Bacia Potiguar

This master´s thesis presents a reliability study conducted among onshore oil fields in the Potiguar Basin (RN/CE) of Petrobras company, Brazil. The main study objective was to build a regression model to predict the risk of failures that impede production wells to function properly using the information of explanatory variables related to wells such as the elevation method, the amount of water produced in the well (BSW), the ratio gas-oil (RGO), the depth of the production bomb, the operational unit of the oil field, among others. The study was based on a retrospective sample of 603 oil columns from all that were functioning between 2000 and 2006. Statistical hypothesis tests under a Weibull regression model fitted to the failure data allowed the selection of some significant predictors in the set considered to explain the first failure time in the wells