Un certain nombre de théories pédagogiques ont été établies depuis plus de 20 ans. Elles font appel aux réactions de l’apprenant en situation d’apprentissage, mais aucune théorie pédagogique n’a pu décrire complètement un processus d’enseignement en tenant compte de toutes les réactions émotionnelles de l’apprenant. Nous souhaitons intégrer les émotions de l’apprenant dans ces processus d’apprentissage, car elles sont importantes dans les mécanismes d’acquisition de connaissances et dans la mémorisation. Récemment on a vu que le facteur émotionnel est considéré jouer un rôle très important dans les processus cognitifs. Modéliser les réactions émotionnelles d’un apprenant en cours du processus d’apprentissage est une nouveauté pour un Système Tutoriel Intelligent. Pour réaliser notre recherche, nous examinerons les théories pédagogiques qui n’ont pas considéré les émotions de l’apprenant. Jusqu’à maintenant, aucun Système Tutoriel Intelligent destiné à l’enseignement n’a incorporé la notion de facteur émotionnel pour un apprenant humain. Notre premier objectif est d’analyser quelques stratégies pédagogiques et de détecter les composantes émotionnelles qui peuvent y être ou non. Nous cherchons à déterminer dans cette analyse quel type de méthode didactique est utilisé, autrement dit, que fait le tuteur pour prévoir et aider l’apprenant à accomplir sa tâche d’apprentissage dans des conditions optimales. Le deuxième objectif est de proposer l’amélioration de ces méthodes en ajoutant les facteurs émotionnels. On les nommera des « méthodes émotionnelles ». Le dernier objectif vise à expérimenter le modèle d’une théorie pédagogique améliorée en ajoutant les facteurs émotionnels. Dans le cadre de cette recherche nous analyserons un certain nombre de théories pédagogiques, parmi lesquelles les théories de Robert Gagné, Jerome Bruner, Herbert J. Klausmeier et David Merrill, pour chercher à identifier les composantes émotionnelles. Aucune théorie pédagogique n’a mis l’accent sur les émotions au cours du processus d’apprentissage. Ces théories pédagogiques sont développées en tenant compte de plusieurs facteurs externes qui peuvent influencer le processus d’apprentissage. Nous proposons une approche basée sur la prédiction d’émotions qui est liée à de potentielles causes déclenchées par différents facteurs déterminants au cours du processus d’apprentissage. Nous voulons développer une technique qui permette au tuteur de traiter la réaction émotionnelle de l’apprenant à un moment donné au cours de son processus d’apprentissage et de l’inclure dans une méthode pédagogique. Pour atteindre le deuxième objectif de notre recherche, nous utiliserons un module tuteur apprenant basé sur le principe de l’éducation des émotions de l’apprenant, modèle qui vise premièrement sa personnalité et deuxièmement ses connaissances. Si on défini l’apprenant, on peut prédire ses réactions émotionnelles (positives ou négatives) et on peut s’assurer de la bonne disposition de l’apprenant, de sa coopération, sa communication et l’optimisme nécessaires à régler les problèmes émotionnels. Pour atteindre le troisième objectif, nous proposons une technique qui permet au tuteur de résoudre un problème de réaction émotionnelle de l’apprenant à un moment donné du processus d’apprentissage. Nous appliquerons cette technique à une théorie pédagogique. Pour cette première théorie, nous étudierons l’effet produit par certaines stratégies pédagogiques d’un tuteur virtuel au sujet de l’état émotionnel de l’apprenant, et pour ce faire, nous développerons une structure de données en ligne qu’un agent tuteur virtuel peut induire à l’apprenant des émotions positives. Nous analyserons les résultats expérimentaux en utilisant la première théorie et nous les comparerons ensuite avec trois autres théories que nous avons proposées d’étudier. En procédant de la sorte, nous atteindrons le troisième objectif de notre recherche, celui d’expérimenter un modèle d’une théorie pédagogique et de le comparer ensuite avec d’autres théories dans le but de développer ou d’améliorer les méthodes émotionnelles. Nous analyserons les avantages, mais aussi les insuffisances de ces théories par rapport au comportement émotionnel de l’apprenant. En guise de conclusion de cette recherche, nous retiendrons de meilleures théories pédagogiques ou bien nous suggérerons un moyen de les améliorer. / A number of educational theories have been established for over 20 years. They use the learner’s reactions in a learning situation, but no educational theory could fully describe an educational process taking into account all the emotional reactions of a learner. We want to integrate the learner’s emotions in these learning processes, as they are important in the mechanisms of learning and memory. Recently we saw that emotional factor is considered to play an important role in cognitive processes. Modeling a learner’s emotional reactions during the learning process is a novelty for an Intelligent Tutorial System. To achieve our research, we will examine educational theories which did not consider the learner’s emotions. Until now, no Intelligent Tutorial System for teaching has incorporated the concept of emotional factor of a human learner. Our first objective is to analyze a few strategies and detect emotional components that may be there or not. We seek to determine what type of teaching method is used, in other words, what the tutor is doing to predict and assist the learner to accomplish his/her learning task under optimal conditions. The second objective is to improve these methods by adding the emotional factors. They are so called “emotional methods”. The final objective is to test the model of an improved educational theory by adding the emotional factors. As part of this research we analyze a number of educational theories, including theories of Robert Gagné, Jerome Bruner, Herbert J. Klausmeier and David Merrill, in seeking to identify the emotional components. No educational theory has focused on emotions during the learning process. These educational theories are developed taking into account several factors that can influence the learning process. We propose an approach based on emotion prediction that is linked to potential causes triggered by different factors in the learning process. We want to develop a technique that allows the tutor to deal with the learner’s emotional reaction at any given time during the learning process and to include it in a teaching method. To achieve the second objective of our research, we use a learning tutor model based on the principle of educating the learner’s emotions, model which first seeks the person’s personality and second the person's knowledge. If we know the learner’s personality, we can predict his/her emotional reactions (positive or negative) and we can ensure the proper disposal of the learner, his cooperation, communication and optimism necessary to resolve emotional problems. In order to achieve the third objective, we propose a technique that allows the tutor to solve an emotional reaction problem of the learner at a given moment during the learning process. We apply this technique to an educational theory. For this first theory, we study the effect of certain educational strategies of a virtual tutor about the learner’s emotional state, and to this end, we develop an online data structure with which a virtual tutor can induce positive emotions to the learner. We analyze the experimental results using the first theory and then we compare them with three other theories proposed for study. In doing so, we reach the third objective of our research, which is to test an educational theory model and then compare it with other theories in order to develop or improve the emotional methods. We analyze the advantages, but also the shortcomings of these theories compared to a learner’s emotional behaviour. In conclusion, we will keep the best educational theories or we will suggest a way to improve them.

Rigid body modeling has historically been used to study various features of the elbow joint including both physical and computational models. Computational modeling provides an inexpensive, easily customizable, and effective method by which to predict and investigate the response of a physiological system to in vivo stresses and applied perturbations. Utilizing computer topography scans of a cadaveric elbow, a virtual representation of the joint was created using the commercially available MIMICS(TM) and SolidWorks(TM) software packages. Accurate 3D articular surfaces, ligamentous constraints, and joint contact parameters dictated motion. The model was validated against two cadaveric studies performed by Chanlalit et al. (2011, 2012) considering monopolar and bipolar circular radial head replacements in their effects on radiocapitellar stability and respective reliance upon lateral soft tissues, as well as a comparison of these with a novel anatomic radial head replacement system in an elbow afflicted with the “terrible triad” injury. Rigid body simulations indicated that the computational model was able to accurately recreate the translation of forces in the joint and demonstrate results similar to those presented in the cadaveric data in both the intact elbow and in unstable injury states. Trends in the resulting data were reflective of the average behavior of the cadaveric specimens while percent changes between states correlated closely with the experimental data. Information on the transposition of forces within the joint and ligament tensions gleaned from the computational model provided further insight into the stability of the elbow with a compromised radial head.

The use of computational modeling is an effective and inexpensive way to predict the response of complex systems to various perturbations. However, not until the early 1990s had this technology been used to predict the behavior of physiological systems, specifically the human skeletal system. To that end, a computational model of the human elbow joint was developed using computed topography (CT) scans of cadaveric donor tissue, as well as the commercially available software package SolidWorks™. The kinematic function of the joint model was then defined through 3D reconstructions of the osteoarticular surfaces and various soft-tissue constraints. The model was validated against cadaveric experiments performed by Hull et al and Fern et al that measured the significance of coronoid process fractures, lateral ulnar collateral ligament ruptures, and radial head resection in elbow joint resistance to varus displacement of the forearm. Kinematic simulations showed that the computational model was able to mimic the physiological movements of the joint throughout various ranges of motion including flexion/extension and pronation/supination. Quantitatively, the model was able to accurately reproduce the trends, as well as the magnitudes, of varus resistance observed in the cadaveric specimens. Additionally, magnitudes of ligament tension and joint contact force predicted by the model were able to further elucidate the complex soft-tissue and osseous contributions to varus elbow stability.

Desde os anos 1940, o pavimento de concreto continuamente armado (PCCA) é uma tecnologia empregada para o tráfego rodoviário nos Estados Unidos da América (EUA). A partir de 1972, na Alemanha, as premissas de construção do PCCA foram aplicadas em linhas ferroviárias. A utilização do PCCA como plataforma ferroviária é relativamente recente e ainda não existem normas específicas para o seu dimensionamento e análises. Diante disso, o comportamento estrutural do PCCA rodoviário é adotado para as vias férreas rígidas. O objetivo central deste trabalho é compreender o comportamento estrutural de um PCCA convencional utilizado como plataforma ferroviária. Para tanto, foram realizadas simulações numéricas computacionais com o software Abaqus/CAE, primeiramente para elaborar um modelo computacional de um PCCA convencional calibrando-o com resultados de ensaios de campo. Posteriores simulações com fixações, trilhos e a solicitações de três diferentes veículos foram conduzidas, no modelo inicialmente proposto, dentro do próprio Abaqus/CAE. As simulações no PCCA como plataforma ferroviária consistiram em avaliar se a posição da carga ferroviária em relação às fissuras do PCCA influenciava no comportamento estrutural do pavimento. Realizou-se também um estudo paramétrico com os elementos da via permanente e um estudo à fadiga no concreto utilizado. O PCCA comportou-se estruturalmente muito bem quando utilizado para veículos de passageiros. O período de vida observado para os veículos de passageiros está dentro do esperado para plataformas ferroviárias rígidas. Entretanto, para o caso do veículo de carga, os modelos de fadiga mostraram uma vida de projeto bem inferior à esperada para plataformas ferroviárias rígidas, portanto, o pavimento não suportaria o carregamento de veículos de carga. O estudo paramétrico demonstrou que a rigidez das fixações é o elemento que mais influencia na deflexão da via, na tensão de tração no fundo das placas e na tensão de tração em flexão nos trilhos. O melhoramento da capacidade estrutural da fundação diminui a tensão de tração no pavimento, sem alterar a deflexão na via permanente. / Since the 1940s, continuously reinforced concrete pavement (CRCP) is a technology used in the United States of America (USA) for road traffic. Starting in 1972, the CRCP construction premises were applied to railway lines in Germany. Use of PCCA as a railway platform is relatively recent and there are no specific standards for its scaling and analysis, there are no specific standards for its design and analysis. Given this, the structural behavior of the PCCA road is adopted for the rigid railways. The central objective of this work is to understand the structural behavior of a conventional CRCP used as a railway platform. For this, numerical simulations were performed with Abaqus/CAE software to develop a conventional CRCP model calibrated with field test results. Later, simulations with fixations, rails and three different vehicles loads were conducted in the model initially proposed. The CRCP simulations as railway platform consisted of evaluating whether the positioning of the rail load in relation to the CRCP transverse cracks influenced the structural behavior of the pavement. A parametric study was also performed on the permanent track elements and on the concrete fatigue life. As a result, the pavement lifespan observed under these vehicles loads is within that expected for rigid railway platforms, for the three fatigue models used. However, in the case of the cargo vehicle, the fatigue models showed a design life inferior that expected for rigid railway platforms; therefore, the pavement would not be appropriate for the loading of cargo vehicles. The parametric study showed that the stiffness of the fixings is the element that most influences track deflection, tensile stress at the bottom of the slabs and tensile stress in the rails. The improvement of the foundation decreases the tensile stress in the pavement without changing the deflection in the permanent way.

As an important endogenous source of reactive oxygen species (ROS), NADPH oxidase 1 (Nox1) has received tremendous attention in the past few decades. It has been identified to play a key role as the initial "kindle," whose activation is crucial for amplifying ROS production through several propagation mechanisms in the vascular system. As a consequence, Nox1 has been implicated in the initiation and genesis of many cardiovascular diseases and has therefore been the subject of detailed investigations. The literature on experimental studies of the Nox1 system is extensive. Numerous investigations have identified essential features of the Nox1 system in vasculature and characterized key components, possible regulatory signals and/or signaling pathways, potential activation mechanisms, a variety of Nox1 stimuli, and its potential physiological and pathophysiological functions. While these experimental studies have greatly enhanced our understanding of the Nox1 system, many open questions remain regarding the overall functionality and dynamic behavior of Nox1 in response to specific stimuli. Such questions include the following. What are the main regulatory and/or activation mechanisms of Nox1 systems in different types of vascular cells? Once Nox1 is activated, how does the system return to its original, unstimulated state, and how will its subunits be recycled? What are the potential disassembly pathways of Nox1? Are these pathways equally important for effectively reutilizing Nox1 subunits? How does Nox1 activity change in response to dynamic signals? Are there generic features or principles within the Nox1 system that permit optimal performance? These types of questions have not been answered by experiments, and they are indeed quite difficult to address with experiments. I demonstrate in this dissertation that one can pose such questions and at least partially answer them with mathematical and computational methods. Two specific cell types, namely endothelial cells (ECs) and vascular smooth muscle cells (VSMCs), are used as "templates" to investigate distinct modes of regulation of Nox1 in different vascular cells. By using a diverse array of modeling methods and computer simulations, this research identifies different types of regulation and their distinct roles in the activation process of Nox1. In the first study, I analyze ECs stimulated by mechanical stimuli, namely shear stresses of different types. The second study uses different analytical and simulation methods to reveal generic features of alternative disassembly mechanisms of Nox1 in VSMCs. This study leads to predictions of the overall dynamic behavior of the Nox1 system in VSMCs as it responds to extracellular stimuli, such as the hormone angiotensin II. The studies and investigations presented here improve our current understanding of the Nox1 system in the vascular system and might help us to develop potential strategies for manipulation and controlling Nox1 activity, which in turn will benefit future experimental and clinical studies.

Un certain nombre de théories pédagogiques ont été établies depuis plus de 20 ans. Elles font appel aux réactions de l’apprenant en situation d’apprentissage, mais aucune théorie pédagogique n’a pu décrire complètement un processus d’enseignement en tenant compte de toutes les réactions émotionnelles de l’apprenant. Nous souhaitons intégrer les émotions de l’apprenant dans ces processus d’apprentissage, car elles sont importantes dans les mécanismes d’acquisition de connaissances et dans la mémorisation. Récemment on a vu que le facteur émotionnel est considéré jouer un rôle très important dans les processus cognitifs. Modéliser les réactions émotionnelles d’un apprenant en cours du processus d’apprentissage est une nouveauté pour un Système Tutoriel Intelligent. Pour réaliser notre recherche, nous examinerons les théories pédagogiques qui n’ont pas considéré les émotions de l’apprenant. Jusqu’à maintenant, aucun Système Tutoriel Intelligent destiné à l’enseignement n’a incorporé la notion de facteur émotionnel pour un apprenant humain. Notre premier objectif est d’analyser quelques stratégies pédagogiques et de détecter les composantes émotionnelles qui peuvent y être ou non. Nous cherchons à déterminer dans cette analyse quel type de méthode didactique est utilisé, autrement dit, que fait le tuteur pour prévoir et aider l’apprenant à accomplir sa tâche d’apprentissage dans des conditions optimales. Le deuxième objectif est de proposer l’amélioration de ces méthodes en ajoutant les facteurs émotionnels. On les nommera des « méthodes émotionnelles ». Le dernier objectif vise à expérimenter le modèle d’une théorie pédagogique améliorée en ajoutant les facteurs émotionnels. Dans le cadre de cette recherche nous analyserons un certain nombre de théories pédagogiques, parmi lesquelles les théories de Robert Gagné, Jerome Bruner, Herbert J. Klausmeier et David Merrill, pour chercher à identifier les composantes émotionnelles. Aucune théorie pédagogique n’a mis l’accent sur les émotions au cours du processus d’apprentissage. Ces théories pédagogiques sont développées en tenant compte de plusieurs facteurs externes qui peuvent influencer le processus d’apprentissage. Nous proposons une approche basée sur la prédiction d’émotions qui est liée à de potentielles causes déclenchées par différents facteurs déterminants au cours du processus d’apprentissage. Nous voulons développer une technique qui permette au tuteur de traiter la réaction émotionnelle de l’apprenant à un moment donné au cours de son processus d’apprentissage et de l’inclure dans une méthode pédagogique. Pour atteindre le deuxième objectif de notre recherche, nous utiliserons un module tuteur apprenant basé sur le principe de l’éducation des émotions de l’apprenant, modèle qui vise premièrement sa personnalité et deuxièmement ses connaissances. Si on défini l’apprenant, on peut prédire ses réactions émotionnelles (positives ou négatives) et on peut s’assurer de la bonne disposition de l’apprenant, de sa coopération, sa communication et l’optimisme nécessaires à régler les problèmes émotionnels. Pour atteindre le troisième objectif, nous proposons une technique qui permet au tuteur de résoudre un problème de réaction émotionnelle de l’apprenant à un moment donné du processus d’apprentissage. Nous appliquerons cette technique à une théorie pédagogique. Pour cette première théorie, nous étudierons l’effet produit par certaines stratégies pédagogiques d’un tuteur virtuel au sujet de l’état émotionnel de l’apprenant, et pour ce faire, nous développerons une structure de données en ligne qu’un agent tuteur virtuel peut induire à l’apprenant des émotions positives. Nous analyserons les résultats expérimentaux en utilisant la première théorie et nous les comparerons ensuite avec trois autres théories que nous avons proposées d’étudier. En procédant de la sorte, nous atteindrons le troisième objectif de notre recherche, celui d’expérimenter un modèle d’une théorie pédagogique et de le comparer ensuite avec d’autres théories dans le but de développer ou d’améliorer les méthodes émotionnelles. Nous analyserons les avantages, mais aussi les insuffisances de ces théories par rapport au comportement émotionnel de l’apprenant. En guise de conclusion de cette recherche, nous retiendrons de meilleures théories pédagogiques ou bien nous suggérerons un moyen de les améliorer. / A number of educational theories have been established for over 20 years. They use the learner’s reactions in a learning situation, but no educational theory could fully describe an educational process taking into account all the emotional reactions of a learner. We want to integrate the learner’s emotions in these learning processes, as they are important in the mechanisms of learning and memory. Recently we saw that emotional factor is considered to play an important role in cognitive processes. Modeling a learner’s emotional reactions during the learning process is a novelty for an Intelligent Tutorial System. To achieve our research, we will examine educational theories which did not consider the learner’s emotions. Until now, no Intelligent Tutorial System for teaching has incorporated the concept of emotional factor of a human learner. Our first objective is to analyze a few strategies and detect emotional components that may be there or not. We seek to determine what type of teaching method is used, in other words, what the tutor is doing to predict and assist the learner to accomplish his/her learning task under optimal conditions. The second objective is to improve these methods by adding the emotional factors. They are so called “emotional methods”. The final objective is to test the model of an improved educational theory by adding the emotional factors. As part of this research we analyze a number of educational theories, including theories of Robert Gagné, Jerome Bruner, Herbert J. Klausmeier and David Merrill, in seeking to identify the emotional components. No educational theory has focused on emotions during the learning process. These educational theories are developed taking into account several factors that can influence the learning process. We propose an approach based on emotion prediction that is linked to potential causes triggered by different factors in the learning process. We want to develop a technique that allows the tutor to deal with the learner’s emotional reaction at any given time during the learning process and to include it in a teaching method. To achieve the second objective of our research, we use a learning tutor model based on the principle of educating the learner’s emotions, model which first seeks the person’s personality and second the person's knowledge. If we know the learner’s personality, we can predict his/her emotional reactions (positive or negative) and we can ensure the proper disposal of the learner, his cooperation, communication and optimism necessary to resolve emotional problems. In order to achieve the third objective, we propose a technique that allows the tutor to solve an emotional reaction problem of the learner at a given moment during the learning process. We apply this technique to an educational theory. For this first theory, we study the effect of certain educational strategies of a virtual tutor about the learner’s emotional state, and to this end, we develop an online data structure with which a virtual tutor can induce positive emotions to the learner. We analyze the experimental results using the first theory and then we compare them with three other theories proposed for study. In doing so, we reach the third objective of our research, which is to test an educational theory model and then compare it with other theories in order to develop or improve the emotional methods. We analyze the advantages, but also the shortcomings of these theories compared to a learner’s emotional behaviour. In conclusion, we will keep the best educational theories or we will suggest a way to improve them.

La complexité de la connaissance humaine est révèlée dans l'organisation spatiale et temporelle de la dynamique du cerveau. Nous pouvons connaître cette organisation grâce à l'analyse des signaux dépendant du niveau d'oxygène sanguin (BOLD), lesquels sont obtenus par l'imagerie par résonance magnétique fonctionnelle (IRMf). Nous observons des dépendances statistiques entre les régions du cerveau dans les données BOLD. Ce phénomène s' appelle connectivité fonctionnelle (CF). Des modèles computationnels sont développés pour reproduire la connectivité fonctionnelle (CF). Comme les études expérimentales précédantes, ces modèles assument que la CF est stationnaire, c'est-à-dire la moyenne et la covariance des séries temporelles BOLD utilisées par la CF sont constantes au fil du temps. Cependant, des nouvelles études expérimentales concernées par la dynamique de la CF à différentes échelles montrent que la CF change dans le temps. Cette caractéristique n'a pas été reproduite dans ces modèles computationnels précédants. Ici on a augmenté la non-linéarité de la dynamique locale dans un modèle computationnel à grande échelle. Ce modèle peut reproduire la grande variabilité de la CF observée dans les études expérimentales. / The complexity of human cognition is revealed in the spatio-temporal organization of brain dynamics. We can gain insight into this organization through the analysis of blood oxygenation-level dependent (BOLD) signals, which are obtained from functional magnetic resonance imaging (fMRI). In BOLD data we can observe statistical dependencies between brain regions. This phenomenon is known as functional connectivity (FC). Computational models are being developed to reproduce the FC of the brain. As in previous empirical studies, these models assume that FC is stationary, i.e. the mean and the covariance of the BOLD time series used for the FC are constant over time. Nevertheless, recent empirical studies focusing on the dynamics of FC at different time scales show that FC is variable in time. This feature is not reproduced in the simulated data generated by some previous computational models. Here we have enhanced the non-linearity of local dynamics in a large-scale computational model. By enhancing this non-linearity, our model is able to reproduce the variability of the FC found in empirical data.

Perante diversas situações da engenharia são utilizadas formulações empíricas de dimensionamento baseadas em dados de campo e experiência profissional que definem muito o caráter subjetivo da metodologia padrão de projeto. O presente trabalho de pesquisa aborda os diversos métodos de obtenção dos esforços gerados em dutos enterrados submetidos a cargas dinâmicas e estáticas e sua posterior reavaliação através de modelagem numérica com o programa Plaxis 3D. Os métodos analíticos não convencionais foram comparados com o método padrão de cálculo sendo que o mesmo demonstrou ter uma boa precisão mesmo sem considerar outros fatores importantes como a parcela de resistência devida à coesão do solo e sua deformabilidade. A modelagem numérica demonstrou o conservadorismo do método de Marston e o subdmensionamento do espraiamento em prisma devido aos efeitos locais ocasionados pela adoção do recobrimento mínimo e sobrecarga dinâmica elevada. Também se observou, através da modelagem 3D, que a utilização dos dois métodos clássicos favorecem a obtenção de resultados dentro da razoabilidade.Verificou-se também, como resultado desta pesquisa, que a proposta de um método clássico modificado permite uma melhor aproximação da carga que atinge o duto. / In various engineering situations, empirical formulations of design, based on field data and professional experience which highly define the subjective nature of the standard design methodology, are used. This paper discusses the various methods of obtaining the stresses generated in buried pipelines, which are subjected to static and dynamic loads, and their subsequent re-evaluation by numerical modeling with Plaxis 3D program. The non-conventional analytical methods were compared with the standard method of calculation and it has demonstrated good accuracy even without considering other factors such as soil cohesion and deformability. The numerical modeling demonstrated the conservatism of the Marston method and subsiding of the prism spread due to local effects caused by the adoption of minimum cover and high dynamic overload and due to how the use of two classical methods favor reasonable results. A classic modified method that would allow a closer approximation of the load was also proposed.

Made available in DSpace on 2016-06-02T20:34:43Z (GMT). No. of bitstreams: 1 5238.pdf: 5294587 bytes, checksum: 025b13ac00d18b1830afac47325d6ffe (MD5) Previous issue date: 2013-04-29 / Financiadora de Estudos e Projetos / In this study, our goal was evaluate the interactive forces between the Atomic force microscope tip (AFM tip) and an important enzyme responsible to fatty acids synthesis in all living beings (Acetyl CoA Carboxylase - fic biosensors to detect pesticides molecules used in agriculture. The AFM tip can be functionalized through its oxidation with spacer molecules. In order to simulate computationally this modified AFM tip that was called surface spacer-agent (SSA) using molecular dynamic (MD) simulations, the force field (FF) parameters had to be calculated. The FF parameters were obtained using quantum mechanical calculations and were implemented in an appropriate FF protocol. Three types of geometric molecular orientations of the ACCase were evaluated as a starting point to enzymatic immobilization, but only one was used to MD simulation. The criteria to define xyz orientation were basically based on the active sites from the ACCase enzyme are available to interact with molecules from the bulk and the surface contact area of the enzyme interacting with SSA ensure an strong interaction force to maintain the enzyme immobilized on the tip. Surface contact area, hydrogen bonds and protein stability were the parameters monitored during the MD trajectory as the enzymeherbicide interactions using a combination of molecular docking and molecular dynamics. The clusters formed using docking calculations in different regions along the ACCase enzyme were submitted to MD simulations in order to measure interactive energies of the system. / Neste estudo, o objetivo foi quantificar e analisar as forças de interação entre a ponta do microscópio de força atômica (AFM) modificada quimicamente com moléculas ligantes e uma importante enzima responsável pela síntese de ácidos graxos em todos os seres vivos, a Acetil CoA carboxilase - ACCase. Nosso objetivo é desenvolver biossensores específicos para a detecção de pesticidas usados na agricultura. A fim de simular computacionalmente esta superfície modificada, utilizando a metodologia de dinâmica molecular (MD), os parâmetros campo de força foram desenvolvidos e implementados no modelo computacional aqui proposto. Estes parâmetros foram obtidos utilizando cálculos de mecânica quântica e implementados no campo de força do programa de MD utilizado. Três tipos de orientações moleculares da ACCase foram avaliadas como ponto de partida para os cálculos de MD, porém, apenas uma posição foi utilizada para a simulação. Os critérios para definir a orientação espacial da enzima na superfície tiveram com base a localização dos sítios ativos da enzima e a área de contato da enzima com a superfície funcionalizada. Este último parâmetro foi levado conta com a intenção de assegurar uma força de interação forte o suficiente para manter a enzima imobilizada na ponta sem que haja o despreendimento da mesma devido a fracas interações. Superfície de contacto, ligações de hidrogênio e estabilidade estrutural da proteína foram os parâmetros avaliados e monitorados. As regiões da enzima expostas para interação com as moléculas do bulk foram avaliadas utilizando uma combinação de docking molecular e dinâmica molecular. Os clusters formados dos cálculos de docking em diferentes regiões da enzima ACCase foram submetidos a simulação por MD para o cálculo das energias envolvidas no sistema.

Perante diversas situações da engenharia são utilizadas formulações empíricas de dimensionamento baseadas em dados de campo e experiência profissional que definem muito o caráter subjetivo da metodologia padrão de projeto. O presente trabalho de pesquisa aborda os diversos métodos de obtenção dos esforços gerados em dutos enterrados submetidos a cargas dinâmicas e estáticas e sua posterior reavaliação através de modelagem numérica com o programa Plaxis 3D. Os métodos analíticos não convencionais foram comparados com o método padrão de cálculo sendo que o mesmo demonstrou ter uma boa precisão mesmo sem considerar outros fatores importantes como a parcela de resistência devida à coesão do solo e sua deformabilidade. A modelagem numérica demonstrou o conservadorismo do método de Marston e o subdmensionamento do espraiamento em prisma devido aos efeitos locais ocasionados pela adoção do recobrimento mínimo e sobrecarga dinâmica elevada. Também se observou, através da modelagem 3D, que a utilização dos dois métodos clássicos favorecem a obtenção de resultados dentro da razoabilidade.Verificou-se também, como resultado desta pesquisa, que a proposta de um método clássico modificado permite uma melhor aproximação da carga que atinge o duto. / In various engineering situations, empirical formulations of design, based on field data and professional experience which highly define the subjective nature of the standard design methodology, are used. This paper discusses the various methods of obtaining the stresses generated in buried pipelines, which are subjected to static and dynamic loads, and their subsequent re-evaluation by numerical modeling with Plaxis 3D program. The non-conventional analytical methods were compared with the standard method of calculation and it has demonstrated good accuracy even without considering other factors such as soil cohesion and deformability. The numerical modeling demonstrated the conservatism of the Marston method and subsiding of the prism spread due to local effects caused by the adoption of minimum cover and high dynamic overload and due to how the use of two classical methods favor reasonable results. A classic modified method that would allow a closer approximation of the load was also proposed.