Estudo in silico da interação da albumina de soro humano com o ibuprofeno

Currently, computational methods have been increasingly used to aid in the characterization of molecular biological systems, especially when they relevant to human health. Ibuprofen is a nonsteroidal antiinflammatory or broadband use in the clinic. Once in the bloodstream, most of ibuprofen is linked to human serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger doses to produce its antiinflamatory action. This study aimes to characterize, through the interaction energy, how is the binding of ibuprofen to albumin and to establish what are the main amino acids and molecular interactions involved in the process. For this purpouse, it was conducted an in silico study, by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized Gradient approximation (GGA) to describe the effects of exchange and correlation. The interaction energy of each amino acid belonging to the binding site to the ligand was calculated the using the method of molecular fragmentation with conjugated caps (MFCC). Besides energy, we calculated the distances, types of molecular interactions and atomic groups involved. The theoretical models used were satisfactory and show a more accurate description when the dielectric constant ε = 40 was used. The findings corroborate the literature in which the Sudlow site I (I-FA3) is the primary binding site and the site I-FA6 as secondary site. However, it differs in identifying the most important amino acids, which by interaction energy, in order of decreasing energy, are: Arg410, Lys414, Ser 489, Leu453 and Tyr411 to the I-Site FA3 and Leu481, Ser480, Lys351, Val482 and Arg209 to the site I-FA6. The quantification of interaction energy and description of the most important amino acids opens new avenues for studies aiming at manipulating the structure of ibuprofen, in order to decrease its interaction with albumin, and consequently increase its distribution

Sistemas de informação geográfica e análise espacial de dados como ferramentas para determinação de agregação espacial de doenças: a hanseníase como modelo

This work demonstrates the importance of using tools used in geographic information systems (GIS) and spatial data analysis (SDA) for the study of infectious diseases. Analysis methods were used to describe more fully the spatial distribution of a particular disease by incorporating the geographical element in the analysis. In Chapter 1, we report the historical evolution of these techniques in the field of human health and use Hansen s disease (leprosy) in Rio Grande do Norte as an example. In Chapter 2, we introduced a few basic theoretical concepts on the methodology and classified the types of spatial data commonly treated. Chapters 3 and 4 defined and demonstrated the use of the two most important techniques for analysis of health data, which are data point processes and data area. We modelled the case distribution of Hansen s disease in the city of Mossoró - RN. In the analysis, we used R scripts and made available routines and analitical procedures developed by the author. This approach can be easily used by researchers in several areas. As practical results, major risk areas in Mossoró leprosy were detected, and its association with the socioeconomic profile of the population at risk was found. Moreover, it is clearly shown that his approach could be of great help to be used continuously in data analysis and processing, allowing the development of new strategies to work might increase the use of such techniques in data analysis in health care

Caracterização analítica e geométrica da metodologia geral de determinação de distribuições de Weibull para o regime eólico e suas aplicações

O regime eólico de uma região pode ser descrito por distribuição de frequências que fornecem informações e características extremamente necessárias para uma possível implantação de sistemas eólicos de captação de energia na região e consequentes aplicações no meio rural em regiões afastadas. Estas características, tais como a velocidade média anual, a variância das velocidades registradas e a densidade da potência eólica média horária, podem ser obtidas pela frequência de ocorrências de determinada velocidade, que por sua vez deve ser estudada através de expressões analíticas. A função analítica mais adequada para distribuições eólicas é a função de densidade de Weibull, que pode ser determinada por métodos numéricos e regressões lineares. O objetivo deste trabalho é caracterizar analítica e geometricamente todos os procedimentos metodológicos necessários para a realização de uma caracterização completa do regime eólico de uma região e suas aplicações na região de Botucatu - SP, visando a determinar o potencial energético para implementação de turbinas eólicas. Assim, foi possível estabelecer teoremas relacionados com a forma de caracterização do regime eólico, estabelecendo a metodologia concisa analiticamente para a definição dos parâmetros eólicos de qualquer região a ser estudada. Para o desenvolvimento desta pesquisa, utilizou-se um anemômetro da CAMPBELL.

Nanopartíulas de magnetita com oxacilina obtida por moagem de alta energia para aplicações biomédicas

The drug targeting has been the subject of extensive studies in order to develop site-specific treatments that minimize side effects and become more effective anticancer therapy. Despite considerable interest in this class, drugs like antibiotics also have limitations, and have been neglected. Using new pharmaceutical technologies, the use of magnetic vectors appear as promising candidate for drug delivery systems in several studies. Small magnetic particles bound to the drug of interest can be modulated according to the orientation of a magnet outside the body, locating and holding in a specific site. In this work, we propose the use of High Energy Milling (HEM) for synthesis of a magnetic vector with characteristics suitable for biomedical applications by intravenous administration, and for the formation of an oxacillin-carrier complex to obtain a system for treating infections caused by Staphylococcus aureus. The results of the variation of milling time showed that the size and structural properties of the formed material change with increasing milling time, and in 60 hours we found the sample closest to the ideal conditions of the material. The vector-drug system was studied in terms of structural stability and antimicrobial activity after the milling process, which revealed the integrity of the oxacillin molecule and its bactericidal action on cultures of Staphylococcus aureus ATCC

Diversidade e distribuição espacial de artrópodes associados ao solo em agroecossistemas

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Desenvolvimento energético e energia eólica na ordem jurídica do Brasil: aspectos Institucionais e Socioambientais

A conformação do desenvolvimento propugnado pela Constituição Federal de 1988 como objetivo fundamental da república, certamente perpassa pela racionalização das questões energéticas e pela diversificação da matriz nacional enquanto estratégia de aprovisionamento. O desenvolvimento energético em toda a sua complexidade deve ser alicerçado não em uma relação de contraposição à sustentabilidade, mas cooperativismo normativo e de projetos sociais que objetivam a melhorias para a população nestes dois seguimentos. O advento das energias renováveis nesse contexto se consolida como uma alternativa viável, apesar do tratamento dado pela Lei Maior ao tema ter sido apenas com relação à geração em pequena escala. A interpretação sistemática dos postulados da ordem econômica e as exigências da sociedade estimulam o aproveitamento dos potenciais renováveis em escala comercial e regional, além do fortalecimento nos segmentos de autoprodução e produção independente. Dentre as energias tratadas como prioritárias neste contexto, a eólica revela-se como carecedora de aprofundamento das estruturas dogmáticas de sua positivação, que envolve um vasto manancial de regras pulverizadas na regulação econômica do setor elétrico e no controle ambiental. Esta textura submete os empreendimentos elioelétricos aos instrumentos da política nacional do meio ambiente e às determinações do poder concedente dos serviços de energia elétrica, responsável pela pormenorização da geração, transmissão, distribuição e comercialização de energia, independentemente da fonte primária utilizada no processo de transformação. Tratar destas questões com o compromisso na formulação de raciocínios críticos e propositivos, especialmente acerca de temas como a liberdade energética e controle de mercado, é imperioso para superar juridicamente as limitações presentes inclusive no discurso da delimitação de marcos normativos adequados. Havendo vantagens ambientais, tecnológicas e comerciais na exploração da energia cinética do vento como propulsora do desenvolvimento no modelo civilizatório estabelecido, cumpre também ao Estado dar a sua contribuição setorial na forma de incentivos, desburocratização e aprimoramento do modelo concorrencial. O estudo adota os métodos histórico-evolutivo, dialético e sistêmico de abordagem, encarando as hipóteses formuladas no aspecto das consequências multilaterais que as soluções encontradas apontam, exigindo que a estabilização de expectativas sociais por parte do ordenamento jurídico não ignorem o sentido material cognitivamente aberto do desenvolvimento. Hodiernamente, a perspectiva de desenvolvimento energético alia tendências econômicas e tecnológicas em favor das fontes alternativas mais eficientes, revelando a energia eólica como uma representante adequada em termos pragmáticos de normatização e preservação ambiental

Padrão de distribuição de K+, Ca++, Mg++ e P no solo de um pomar de citros em função da fertirrigação

Em solos tropicais, a distribuição dos nutrientes no solo em função da fertirrigação realizada por meio de irrigação localizada (gotejamento e/ou microaspersão), na cultura de citros, é pouco conhecida. Este trabalho teve por objetivo avaliar os padrões de distribuição de potássio, cálcio, magnésio e fósforo em solo tropical, em função da fertirrigação, aplicada por dois sistemas de irrigação localizada (microaspersão e gotejamento), sendo que o sistema por gotejamento era composto por uma e duas linhas laterais por linha de plantas, e o de microaspersão por apenas uma linha, e com três dotações hídricas (100%, 75% e 50%) da evapotranspiração da cultura (ETc), em um pomar de laranjeira. As fontes de fertilizantes utilizadas na fertirrigação foram o nitrato de amônio (fonte de N), o cloreto de potássio (fonte de K+) e o ácido fosfórico (fonte de P). Observouse que, sob o emissor, nos tratamentos com gotejamento, houve depleção nos teores de Ca++ e Mg++ desde a superfície do solo até 60 cm de profundidade em relação aos teores anteriores às fertirrigações, enquanto os teores de P aumentaram, principalmente na camada de 0 cm a 20 cm. Na microaspersão, esses efeitos não foram observados, ocorrendo distribuição mais homogênea desses nutrientes tanto na direção transversal à linha de plantas quanto em profundidade. As lâminas de irrigação aplicadas por irrigação localizada não interferem na distribuição de K+ aplicado por fertirrigação e do Ca++ e Mg++ no solo em profundidade, porém menores lâminas de irrigação promovem maior concentração de P na camada mais superficial do solo, e lâminas maiores carregam o P para camadas mais profundas.

Fatores de decisão da adoção do gás natural na geração de energia elétrica em pequena escala em postos de combustíveis: um estudo de anális de decusão usando o processo de hierarquia analítica AHP

A modeling of criterias and alternatives is through and applied a questionnaire based on method AHP to proprietors of gas stations. The considered alternatives had been the maintenance of the current state with electric energy of the deliverer and the generation in small scale based on the natural gas. The used criteria had been Cost of the Investment, Final Cost of the Energy, Operational cost, Ambient Benefits, Risk and Variation of Costs. The study it was carried through in the city of Natal, RN in ranks that make use of the natural as for resale, where the generation alternative on the basis of the available gas is present. The main results evidence in a dimension the viability of use of method AHP with questionnaire by means of validation of the judgments with analysis of variance beyond proper the normal mechanisms of analysis of consistency to the method. The main results of the analysis help to show that in this in case that the profile of models of criteria and judgments of the actors is similar, with the final evidence of that it has a dominance of the maintenance of the energy of the deliverer. The main criterion to influence this decision was the risk

H-N2N : uma arquitetura hierárquica escalável para ambientes de realidade mista de grande porte

In this work, we propose a solution to solve the scalability problem found in collaborative, virtual and mixed reality environments of large scale, that use the hierarchical client-server model. Basically, we use a hierarchy of servers. When the capacity of a server is reached, a new server is created as a sun of the first one, and the system load is distributed between them (father and sun). We propose efficient tools and techniques for solving problems inherent to client-server model, as the definition of clusters of users, distribution and redistribution of users through the servers, and some mixing and filtering operations, that are necessary to reduce flow between servers. The new model was tested, in simulation, emulation and in interactive applications that were implemented. The results of these experimentations show enhancements in the traditional, previous models indicating the usability of the proposed in problems of all-to-all communications. This is the case of interactive games and other applications devoted to Internet (including multi-user environments) and interactive applications of the Brazilian Digital Television System, to be developed by the research group. Keywords: large scale virtual environments, interactive digital tv, distributed

Sistema de detecção e isolamento de falhas em sistemas dinâmicos baseado em identificação paramétrica

The present research aims at contributing to the area of detection and diagnosis of failure through the proposal of a new system architecture of detection and isolation of failures (FDI, Fault Detection and Isolation). The proposed architecture presents innovations related to the way the physical values monitored are linked to the FDI system and, as a consequence, the way the failures are detected, isolated and classified. A search for mathematical tools able to satisfy the objectives of the proposed architecture has pointed at the use of the Kalman Filter and its derivatives EKF (Extended Kalman Filter) and UKF (Unscented Kalman Filter). The use of the first one is efficient when the monitored process presents a linear relation among its physical values to be monitored and its out-put. The other two are proficient in case this dynamics is no-linear. After that, a short comparative of features and abilities in the context of failure detection concludes that the UFK system is a better alternative than the EKF one to compose the architecture of the FDI system proposed in case of processes of no-linear dynamics. The results shown in the end of the research refer to the linear and no-linear industrial processes. The efficiency of the proposed architecture may be observed since it has been applied to simulated and real processes. To conclude, the contributions of this thesis are found in the end of the text

Um protocolo de comunicação multicast na camada de aplicação com Consciência de Localização

Internet applications such as media streaming, collaborative computing and massive multiplayer are on the rise,. This leads to the need for multicast communication, but unfortunately group communications support based on IP multicast has not been widely adopted due to a combination of technical and non-technical problems. Therefore, a number of different application-layer multicast schemes have been proposed in recent literature to overcome the drawbacks. In addition, these applications often behave as both providers and clients of services, being called peer-topeer applications, and where participants come and go very dynamically. Thus, servercentric architectures for membership management have well-known problems related to scalability and fault-tolerance, and even peer-to-peer traditional solutions need to have some mechanism that takes into account member's volatility. The idea of location awareness distributes the participants in the overlay network according to their proximity in the underlying network allowing a better performance. Given this context, this thesis proposes an application layer multicast protocol, called LAALM, which takes into account the actual network topology in the assembly process of the overlay network. The membership algorithm uses a new metric, IPXY, to provide location awareness through the processing of local information, and it was implemented using a distributed shared and bi-directional tree. The algorithm also has a sub-optimal heuristic to minimize the cost of membership process. The protocol has been evaluated in two ways. First, through an own simulator developed in this work, where we evaluated the quality of distribution tree by metrics such as outdegree and path length. Second, reallife scenarios were built in the ns-3 network simulator where we evaluated the network protocol performance by metrics such as stress, stretch, time to first packet and reconfiguration group time

Aprendizado por Reforço com Valores deInfluência em Sistemas Multi-Agente

We propose a new paradigm for collective learning in multi-agent systems (MAS) as a solution to the problem in which several agents acting over the same environment must learn how to perform tasks, simultaneously, based on feedbacks given by each one of the other agents. We introduce the proposed paradigm in the form of a reinforcement learning algorithm, nominating it as reinforcement learning with influence values. While learning by rewards, each agent evaluates the relation between the current state and/or action executed at this state (actual believe) together with the reward obtained after all agents that are interacting perform their actions. The reward is a result of the interference of others. The agent considers the opinions of all its colleagues in order to attempt to change the values of its states and/or actions. The idea is that the system, as a whole, must reach an equilibrium, where all agents get satisfied with the obtained results. This means that the values of the state/actions pairs match the reward obtained by each agent. This dynamical way of setting the values for states and/or actions makes this new reinforcement learning paradigm the first to include, naturally, the fact that the presence of other agents in the environment turns it a dynamical model. As a direct result, we implicitly include the internal state, the actions and the rewards obtained by all the other agents in the internal state of each agent. This makes our proposal the first complete solution to the conceptual problem that rises when applying reinforcement learning in multi-agent systems, which is caused by the difference existent between the environment and agent models. With basis on the proposed model, we create the IVQ-learning algorithm that is exhaustive tested in repetitive games with two, three and four agents and in stochastic games that need cooperation and in games that need collaboration. This algorithm shows to be a good option for obtaining solutions that guarantee convergence to the Nash optimum equilibrium in cooperative problems. Experiments performed clear shows that the proposed paradigm is theoretical and experimentally superior to the traditional approaches. Yet, with the creation of this new paradigm the set of reinforcement learning applications in MAS grows up. That is, besides the possibility of applying the algorithm in traditional learning problems in MAS, as for example coordination of tasks in multi-robot systems, it is possible to apply reinforcement learning in problems that are essentially collaborative

Identificação fuzzy-multimodelos para sistemas não lineares

This paper presents a new multi-model technique of dentification in ANFIS for nonlinear systems. In this technique, the structure used is of the fuzzy Takagi-Sugeno of which the consequences are local linear models that represent the system of different points of operation and the precursors are membership functions whose adjustments are realized by the learning phase of the neuro-fuzzy ANFIS technique. The models that represent the system at different points of the operation can be found with linearization techniques like, for example, the Least Squares method that is robust against sounds and of simple application. The fuzzy system is responsible for informing the proportion of each model that should be utilized, using the membership functions. The membership functions can be adjusted by ANFIS with the use of neural network algorithms, like the back propagation error type, in such a way that the models found for each area are correctly interpolated and define an action of each model for possible entries into the system. In multi-models, the definition of action of models is known as metrics and, since this paper is based on ANFIS, it shall be denominated in ANFIS metrics. This way, ANFIS metrics is utilized to interpolate various models, composing a system to be identified. Differing from the traditional ANFIS, the created technique necessarily represents the system in various well defined regions by unaltered models whose pondered activation as per the membership functions. The selection of regions for the application of the Least Squares method is realized manually from the graphic analysis of the system behavior or from the physical characteristics of the plant. This selection serves as a base to initiate the linear model defining technique and generating the initial configuration of the membership functions. The experiments are conducted in a teaching tank, with multiple sections, designed and created to show the characteristics of the technique. The results from this tank illustrate the performance reached by the technique in task of identifying, utilizing configurations of ANFIS, comparing the developed technique with various models of simple metrics and comparing with the NNARX technique, also adapted to identification

Desenvolvimento de substrato cerâmico BiNbO4 para antenas de microfita de sistemas de comunicações sem fio

The main purpose of this work was the development of ceramic dielectric substrates of bismuth niobate (BiNbO4) doped with vanadium pentoxide (V2O5), with high permittivity, used in the construction of microstrip patch antennas with applications in wireless communications systems. The high electrical permittivity of the ceramic substrate provided a reduction of the antenna dimensions. The numerical results obtained in the simulations and the measurements performed with the microstrip patch antennas showed good agreement. These antennas can be used in wireless communication systems in various frequency bands. Results were satisfactory for antennas operating at frequencies in the S band, in the range between 2.5 GHz and 3.0 GHz.

Uma fundamentação para sinais e sistemas intervalares

In this work we use Interval Mathematics to establish interval counterparts for the main tools used in digital signal processing. More specifically, the approach developed here is oriented to signals, systems, sampling, quantization, coding and Fourier transforms. A detailed study for some interval arithmetics which handle with complex numbers is provided; they are: complex interval arithmetic (or rectangular), circular complex arithmetic, and interval arithmetic for polar sectors. This lead us to investigate some properties that are relevant for the development of a theory of interval digital signal processing. It is shown that the sets IR and R(C) endowed with any correct arithmetic is not an algebraic field, meaning that those sets do not behave like real and complex numbers. An alternative to the notion of interval complex width is also provided and the Kulisch- Miranker order is used in order to write complex numbers in the interval form enabling operations on endpoints. The use of interval signals and systems is possible thanks to the representation of complex values into floating point systems. That is, if a number x 2 R is not representable in a floating point system F then it is mapped to an interval [x;x], such that x is the largest number in F which is smaller than x and x is the smallest one in F which is greater than x. This interval representation is the starting point for definitions like interval signals and systems which take real or complex values. It provides the extension for notions like: causality, stability, time invariance, homogeneity, additivity and linearity to interval systems. The process of quantization is extended to its interval counterpart. Thereafter the interval versions for: quantization levels, quantization error and encoded signal are provided. It is shown that the interval levels of quantization represent complex quantization levels and the classical quantization error ranges over the interval quantization error. An estimation for the interval quantization error and an interval version for Z-transform (and hence Fourier transform) is provided. Finally, the results of an Matlab implementation is given