Biodegradação de hidrocarbonetos aromáticos policíclicos: prospecção metagenômica e modelagem computacional 3-D de proteínas

Knowledge of the native prokaryotes in hazardous locations favors the application of biotechnology for bioremediation. Independent strategies for cultivation and metagenomics contribute to further microbiological knowledge, enabling studies with non-cultivable about the "native microbiological status and its potential role in bioremediation, for example, of polycyclic aromatic hydrocarbons (HPA's). Considering the biome mangrove interface fragile and critical bordering the ocean, this study characterizes the native microbiota mangrove potential biodegradability of HPA's using a biomarker for molecular detection and assessment of bacterial diversity by PCR in areas under the influence of oil companies in the Basin Petroleum Geology Potiguar (BPP). We chose PcaF, a metabolic enzyme, to be the molecular biomarker in a PCR-DGGE detection of prokaryotes that degrade HPA s. The PCR-DGGE fingerprints obtained from Paracuru-CE, Fortim-CE and Areia Branca-RN samples revealed the occurrence of fluctuations of microbial communities according to the sampling periods and in response to the impact of oil. In the analysis of microbial communities interference of the oil industry, in Areia Branca-RN and Paracuru-CE was observed that oil is a determinant of microbial diversity. Fortim-CE probably has no direct influence with the oil activity. In order to obtain data for better understanding the transport and biodegradation of HPA's, there were conducted in silico studies with modeling and simulation from obtaining 3-D models of proteins involved in the degradation of phenanthrene in the transport of HPA's and also getting the 3-D model of the enzyme PcaF used as molecular marker in this study. Were realized docking studies with substrates and products to a better understanding about the transport mechanism and catalysis of HPA s

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

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.

Modelagem numérica de estruturas de contenção atirantadas em areia

A numerical study on the behavior of tied-back retaining walls in sand, using the finite element method (FEM) is presented. The analyses were performed using the software Plaxis 2D, and were focused on the development of horizontal displacements, horizontal stresses, shear forces and bending moments in the structure during the construction process. Emphasis was placed on the evaluation of wall embedment, tie-back horizontal spacing, wall thickness, and free anchor length on wall behavior. A representative soil profile of a specific region at the City of Natal, Brazil, was used in the numerical analyses. New facilities built on this region often include retaining structures of the same type studied herein. Soil behavior was modeled using the Mohr-Coulomb constitutive model, whereas the structural elements were modeled using the linear elastic model. Shear strength parameters of the soil layers were obtained from direct shear test results conducted with samples collected at the studied site. Deformation parameters were obtained from empirical correlations from SPT test results carried out on the studied site. The results of the numerical analyses revealed that the effect of wall embedment on the investigated parameters is virtually negligible. Conversely, the tie-back horizontal spacing plays an important role on the investigated parameters. The results also demonstrated that the wall thickness significantly affects the wall horizontal displacements, and the shear forces and bending moments within the retaining structure. However, wall thickness was not found to influence horizontal stresses in the structure

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

Modelagem de decisão na seleção de equipamento: um estudo usando o processo analítico hierárquico na contratação de sondas de perfuração de poços de petróleo

The main goal of this dissertation is to develop a Multi Criteria Decision Aid Model to be used in Oils and Gas perforation rigs contracts choices. The developed model should permit the utilization of multiples criterions, covering problems that exist with models that mainly use the price of the contracts as its decision criterion. The AHP has been chosen because its large utilization, not only academic, but in many other areas, its simplicity of use and flexibility, and also fill all the requirements necessary to complete the task. The development of the model was conducted by interviews and surveys with one specialist in this specific area, who also acts as the main actor on the decision process. The final model consists in six criterions: Costs, mobility, automation, technical support, how fast the service could be concluded and availability to start the operations. Three rigs were chosen as possible solutions for the problem. The results reached by the utilizations of the model suggests that the utilization of AHP as a decision support system in this kind of situation is possible, allowing a simplifications of the problem, and also it s a useful tool to improve every one involved on the process s knowledge about the problem subject, and its possible solutions

Modelagem de arranjos institucionais para implementação da diretriz de sistema de gestão de segurança e saúde ocupacional da organização internacional do trabalho ILO/OSH 2001 no brasil

The commitment assumed by Brazil to ILO in order to pursue actions toward the ILO/OSH-2001 adoption in the country poses the issue of modeling the institutional arrangement the set roles and relationship between government, standards organizations, health and safety organizations, professionals and other institutions to deploy the ILO/OSH-2001. This Thesis develop institutional arrangement models based on the current model and also in the ISO 9000 scheme and others. It is studied the US case with OSHA and VPP, the OHSAS 18001 and ANSI/AIHA Z-10, in addition to actual context of the regulating norms NR s. The scenarios developed are put to evaluation on feasibility, potential changes and effects on current MTE auditors work scheme. The main results are five scenarios developed and that the MTE auditors tend to be reactive to the change toward the ILO/OSH-2001.

Modelagem situada de metodologia da oficina de desenho de renda de bilros

The bobbin lace, a secular art in the process of extinction in the Village Ponta Negra in Natal, Brazil, was one of the main means of income generation for some families in town, but over time, there was growing disaffection of the younger generation to learn and practice this art, due to the high demand of time for production and insufficient and not guaranteed financial return . This project aims to promote the recovery of control over the product in the production of bobbin lace in the village of Ponta Negra, by design and implementation of a workshop for the transfer of drawing techniques in the Production Center of Craft in Village of Ponta Negra. This design was based on the methodology of Ergonomic Work Analysis and in the concepts of anthropotechnology and technology social. The ergonomic analysis, by advocating and enforcing the social and technical building, was essential for the modeling of this workshop, as allowed the construction of a social participative device , with the participation of the community groups and the external group of researchers, in a process of social construction technique. As a result, it was observed that the transfer of technical design of bobbin lace molds came to complement the learning of art office, providing solutions to promote the sustainable development of the group of tenants, in an attempt to reduce the risk of extinction eminent, and also contributed to reactivate a network of economic activities interconnected to the craft, such as the production of cushions, lace and easels

Uma modelagem de indicadores de desempenho para instituições de ensino superior no Brasil na abordagem do balanced scorecard: um estudo com instituições privadas

This Master of Science Thesis deals with a BSC modeling for higher education institution focusing on private institution in the Brazilian context. It‟s accomplished a literature review in order to understand the BSC and its application to for profit and non for profit organizations and as a main result it is proposed a BSC conceptual model with a new perspective (Government) and a change in the hierarchy of the main BSC perspective equaling financial to customer/society. Taking the national higher education assessment system of Education Ministry indicators a model is deployed and the relations between the indicators are measured with the Pearson correlation coefficient. As a result a model emerges with sound relations of indicators but a improvement in the financial indicators is needed

Metodologia para modelagem, validação e programação de controladores lógicos industriais usando statecharts básicos

Due of industrial informatics several attempts have been done to develop notations and semantics, which are used for classifying and describing different kind of system behavior, particularly in the modeling phase. Such attempts provide the infrastructure to resolve some real problems of engineering and construct practical systems that aim at, mainly, to increase the productivity, quality, and security of the process. Despite the many studies that have attempted to develop friendly methods for industrial controller programming, they are still programmed by conventional trial-and-error methods and, in practice, there is little written documentation on these systems. The ideal solution would be to use a computational environment that allows industrial engineers to implement the system using high-level language and that follows international standards. Accordingly, this work proposes a methodology for plant and control modelling of the discrete event systems that include sequential, parallel and timed operations, using a formalism based on Statecharts, denominated Basic Statechart (BSC). The methodology also permits automatic procedures to validate and implement these systems. To validate our methodology, we presented two case studies with typical examples of the manufacturing sector. The first example shows a sequential control for a tagged machine, which is used to illustrated dependences between the devices of the plant. In the second example, we discuss more than one strategy for controlling a manufacturing cell. The model with no control has 72 states (distinct configurations) and, the model with sequential control generated 20 different states, but they only act in 8 distinct configurations. The model with parallel control generated 210 different states, but these 210 configurations act only in 26 distinct configurations, therefore, one strategy control less restrictive than previous. Lastly, we presented one example for highlight the modular characteristic of our methodology, which it is very important to maintenance of applications. In this example, the sensors for identifying pieces in the plant were removed. So, changes in the control model are needed to transmit the information of the input buffer sensor to the others positions of the cell

Um ambiente computacional para modelagem simbólica de sistemas físicos lineares

Este trabalho propõe um ambiente computacional aplicado ao ensino de sistemas de controle, denominado de ModSym. O software implementa uma interface gráfica para a modelagem de sistemas físicos lineares e mostra, passo a passo, o processamento necessário à obtenção de modelos matemáticos para esses sistemas. Um sistema físico pode ser representado, no software, de três formas diferentes. O sistema pode ser representado por um diagrama gráfico a partir de elementos dos domínios elétrico, mecânico translacional, mecânico rotacional e hidráulico. Pode também ser representado a partir de grafos de ligação ou de diagramas de fluxo de sinal. Uma vez representado o sistema, o ModSym possibilita o cálculo de funções de transferência do sistema na forma simbólica, utilizando a regra de Mason. O software calcula também funções de transferência na forma numérica e funções de sensibilidade paramétrica. O trabalho propõe ainda um algoritmo para obter o diagrama de fluxo de sinal de um sistema físico baseado no seu grafo de ligação. Este algoritmo e a metodologia de análise de sistemas conhecida por Network Method permitiram a utilização da regra de Mason no cálculo de funções de transferência dos sistemas modelados no software

Mapeamento com Sonar Usando Grade de Ocupação baseado em Modelagem Probabilística

In this work, we propose a probabilistic mapping method with the mapped environment represented through a modified occupancy grid. The main idea of the proposed method is to allow a mobile robot to construct in a systematic and incremental way the geometry of the underlying space, obtaining at the end a complete environment map. As a consequence, the robot can move in the environment in a safe way, based on a confidence value of data obtained from its perceptive system. The map is represented in a coherent way, according to its sensory data, being these noisy or not, that comes from exterior and proprioceptive sensors of the robot. Characteristic noise incorporated in the data from these sensors are treated by probabilistic modeling in such a way that their effects can be visible in the final result of the mapping process. The results of performed experiments indicate the viability of the methodology and its applicability in the area of autonomous mobile robotics, thus being an contribution to the field