925 resultados para COMPUTER-AIDED MOLECULAR DESIGN


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As the efficiency of parallel software increases it is becoming common to measure near linear speedup for many applications. For a problem size N on P processors then with software running at O(N=P ) the performance restrictions due to file i/o systems and mesh decomposition running at O(N) become increasingly apparent especially for large P . For distributed memory parallel systems an additional limit to scalability results from the finite memory size available for i/o scatter/gather operations. Simple strategies developed to address the scalability of scatter/gather operations for unstructured mesh based applications have been extended to provide scalable mesh decomposition through the development of a parallel graph partitioning code, JOSTLE [8]. The focus of this work is directed towards the development of generic strategies that can be incorporated into the Computer Aided Parallelisation Tools (CAPTools) project.

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Melanoma is a type of skin cancer and is caused by the uncontrolled growth of atypical melanocytes. In recent decades, computer aided diagnosis is used to support medical professionals; however, there is still no globally accepted tool. In this context, similar to state-of-the-art we propose a system that receives a dermatoscopy image and provides a diagnostic if the lesion is benign or malignant. This tool is composed with next modules: Preprocessing, Segmentation, Feature Extraction, and Classification. Preprocessing involves the removal of hairs. Segmentation is to isolate the lesion. Feature extraction is considering the ABCD dermoscopy rule. The classification is performed by the Support Vector Machine. Experimental evidence indicates that the proposal has 90.63 % accuracy, 95 % sensitivity, and 83.33 % specificity on a data-set of 104 dermatoscopy images. These results are favorable considering the performance of diagnosis by traditional progress in the area of dermatology

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This research deals with the use of a participatory design methodology to develop a repository of open educational resources, the Arcaz. Discusses key aspects of neutrality and determinism of technology within the context of Social Studies of Science and Technology and presents some concepts of critical theory of technology related to the democratic construction of technological artifacts. Discusses the philosophical heritage of the movements that led to the emergence of free software, open education and open educational resources and argues that participatory design share similar ideals. It presents concepts of human-computer interaction, interaction design and user centered design, important to enhance the user experience in information systems. It addresses the participatory design as a methodology that allows the democratic participation of users in the technological construction, promoting mutual learning and active voice for the participants. Develops a participatory design methodology adapted to the Arcaz context of use and provides the procedures for the meetings conducted to apply participatory design techniques to the repository and the results obtained. It concludes with a study of some of the interventions suggested in the system and orientations for future applications of participatory practices in the development of the repository and a list of best practices, focusing on ethical principles that should guide the participatory design.

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Die Jahrestagung der Gesellschaft für Didaktik der Mathematik fand im Jahr 2015 zum dritten Mal in der Schweiz statt. [...] Mit rund 300 Vorträgen, 16 moderierten Sektionen, 15 Arbeitskreistreffen und 21 Posterpräsentationen eröffnete sich ein breites Spektrum an Themen und unterschiedlichen Zugangsweisen zur Erforschung von Fragen rund um das Lernen und Lehren von Mathematik. (DIPF/Orig.)

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Corporations and enterprises have embraced the notion of shared experiences and collective workplaces by incorporating coworking places. A great deal of the methodology carries from the studio culture that architecture schools foster as well as think tank culture. Maker spaces and incubator spaces are prime examples of places that engender creative thought and products. This thesis seeks to explore the impact that architecture has on collaborative spaces with a focus on augmenting to their generated learning and design activities. The investigation explores the collaborative design process as a series of interactions between groups of individuals. This involves the impact of technology and its implications on those interactions. The goal of this thesis is not to further the use of a tool or systematic procedure, but to use architecture as a framing device to form places for collaborative processes.

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Dissertação (mestrado)—Universidade de Brasília, Faculdade Gama, Programa de Pós-Graduação em Engenharia Biomédica, 2016.

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En la actualidad, cualquier ámbito profesional cuenta con herramientas software especializadas que mejoran la productividad en la realización de tareas repetitivas o facilitan la ejecución de tareas críticas con un alto grado de especialización. Entre estos sistemas software especializados se encuentran las herramientas informáticas que sirven de apoyo a la toma de decisiones, a veces basadas en sistemas expertos, que pueden alcanzar un grado de eficiencia y exactitud incomparables con procesos de elaboración artesanal. En este proyecto se detalla la creación de un sistema de ayuda a la toma de decisión clínica para la elaboración de pautas vacunales aceleradas en personas que no se encuentran correctamente vacunadas según su calendario de vacunación. Esta herramienta se sirve de una serie de algoritmos, extraídos de conocimiento experto y encargados de calcular un calendario de vacunación acelerado a medida del paciente, según su edad, género y dosis previamente administradas. Estos algoritmos son totalmente configurables y pueden ser adaptados a cualquier tipo de calendario vacunal y vacunas que formen parte de él. La herramienta software desarrollada en este trabajo pretende dar servicios a dos tipos de usuario. Los usuarios con perfil enfermero podrán acceder a la herramienta para la elaboración de pautas de vacunación acelerada. Los usuarios con perfil administrador podrán definir para cada una de las vacunas dadas de alta en el sistema los algoritmos de pautas de vacunación aceleradas según la edad del paciente y las dosis previamente recibidas dentro de cada rango temporal. El objetivo principal del proyecto consiste en contribuir, mediante un software de ayuda a la toma de decisión, a reducir el índice de error humano en el diseño de pautas de corrección vacunales, suministrando para ello unas pautas exactas y adecuadas a las circunstancias del paciente y su historia vacunal previa.

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Este Trabalho de Projeto tem como objetivo primordial analisar a tradução, de português para inglês, de textos económico-financeiros, utilizando a plataforma de Tradução Automática (TA) ISTRION. A tradução de conteúdos selecionados da Newsletter Económico-Financeira Maximus Report é efetuada com base na referida plataforma, complementada com outras ferramentas de apoio ao processamento linguístico que sejam consideradas relevantes. Visa-se igualmente com este Trabalho de Projeto analisar as potencialidades desta plataforma, bem como medir os resultados da tradução. Por último pretende-se enquadrar, testar, estudar e medir quais os critérios em que se poderá tornar mais eficiente a tradução destes textos.

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Le succès écologique des organismes dépend principalement de leur phénotype. Une composante important du phénotype est la morphologie fonctionnelle car elle influence la performance d’un organisme donné dans un milieu donné et donc reflète son écologie. Des disparités dans la morphologie fonctionnelle ou dans le développement entre espèces peuvent donc mener à des différences écologiques. Ce projet évalue le rôle des mécanismes de variation morphologique dans la production de différences écologiques entre espèces au sein des poissons hybrides du complexe Chrosomus eos-neogaeus. En utilisant la microtomodensitométrie à rayons X et la morphométrie géométrique 3D, la forme des éléments des mâchoires est décrite pour comparer la variation morphologique et les différences développementales entre les membres du complexe C. eos neogaeus. Les hybrides présentent autant de variation phénotypique que les espèces parentales et présentent des phénotypes nouveaux, dit transgressifs. Les hybrides présentent aussi des différences marquées avec les espèces parentales dans leur allométrie et dans leur intégration phénotypique. Finalement, ceux-ci semblent être plastiques et en mesure de modifier leur phénotype pour occuper plusieurs environnements. L’entièreté de ces résultats suggère que des changements dans le développement des hybrides entraînent une différenciation phénotypique et écologique avec les espèces parentales.

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In the medical field images obtained from high definition cameras and other medical imaging systems are an integral part of medical diagnosis. The analysis of these images are usually performed by the physicians who sometimes need to spend long hours reviewing the images before they are able to come up with a diagnosis and then decide on the course of action. In this dissertation we present a framework for a computer-aided analysis of medical imagery via the use of an expert system. While this problem has been discussed before, we will consider a system based on mobile devices. Since the release of the iPhone on April 2003, the popularity of mobile devices has increased rapidly and our lives have become more reliant on them. This popularity and the ease of development of mobile applications has now made it possible to perform on these devices many of the image analyses that previously required a personal computer. All of this has opened the door to a whole new set of possibilities and freed the physicians from their reliance on their desktop machines. The approach proposed in this dissertation aims to capitalize on these new found opportunities by providing a framework for analysis of medical images that physicians can utilize from their mobile devices thus remove their reliance on desktop computers. We also provide an expert system to aid in the analysis and advice on the selection of medical procedure. Finally, we also allow for other mobile applications to be developed by providing a generic mobile application development framework that allows for access of other applications into the mobile domain. In this dissertation we outline our work leading towards development of the proposed methodology and the remaining work needed to find a solution to the problem. In order to make this difficult problem tractable, we divide the problem into three parts: the development user interface modeling language and tooling, the creation of a game development modeling language and tooling, and the development of a generic mobile application framework. In order to make this problem more manageable, we will narrow down the initial scope to the hair transplant, and glaucoma domains.

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Le succès écologique des organismes dépend principalement de leur phénotype. Une composante important du phénotype est la morphologie fonctionnelle car elle influence la performance d’un organisme donné dans un milieu donné et donc reflète son écologie. Des disparités dans la morphologie fonctionnelle ou dans le développement entre espèces peuvent donc mener à des différences écologiques. Ce projet évalue le rôle des mécanismes de variation morphologique dans la production de différences écologiques entre espèces au sein des poissons hybrides du complexe Chrosomus eos-neogaeus. En utilisant la microtomodensitométrie à rayons X et la morphométrie géométrique 3D, la forme des éléments des mâchoires est décrite pour comparer la variation morphologique et les différences développementales entre les membres du complexe C. eos neogaeus. Les hybrides présentent autant de variation phénotypique que les espèces parentales et présentent des phénotypes nouveaux, dit transgressifs. Les hybrides présentent aussi des différences marquées avec les espèces parentales dans leur allométrie et dans leur intégration phénotypique. Finalement, ceux-ci semblent être plastiques et en mesure de modifier leur phénotype pour occuper plusieurs environnements. L’entièreté de ces résultats suggère que des changements dans le développement des hybrides entraînent une différenciation phénotypique et écologique avec les espèces parentales.

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A fianco ai metodi più tradizionali, fin ora utilizzati, le tecnologie additive hanno subito negli ultimi anni una notevole evoluzione nella produzione di componenti. Esse permettono un ampio di range di applicazioni utilizzando materiali differenti in base al settore di applicazione. In particolare, la stampa 3D FDM (Fused Deposition Modeling) rappresenta uno dei processi tecnologici additivi più diffusi ed economicamente più competitivi. Gli attuali metodi di analisi agli elementi finiti (FEM) e le tecnologie CAE (Computer-Aided Engineering) non sono in grado di studiare modelli 3D di componenti stampati, dal momento che il risultato finale dipende dai parametri di processo e ambientali. Per questo motivo, è necessario uno studio approfondito della meso struttura del componente stampato per estendere l’analisi FEM anche a questa tipologia di componenti. Lo scopo del lavoro proposto è di creare un elemento omogeneo che rappresenti accuratamente il comportamento di un componente realizzato in stampa 3D FDM, questo avviene attraverso la definizione e l’analisi di un volume rappresentativo (RVE). Attraverso la tecnica dell’omogeneizzazione, il volume definito riassume le principali caratteristiche meccaniche della struttura stampata, permettendo nuove analisi e ottimizzazioni. Questo approccio permette di realizzare delle analisi FEM sui componenti da stampare e di predire le proprietà meccaniche dei componenti a partire da determinati parametri di stampa, permettendo così alla tecnologia FDM di diventare sempre di più uno dei principali processi industriali a basso costo.

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La segmentazione prevede la partizione di un'immagine in aree strutturalmente o semanticamente coerenti. Nell'imaging medico, è utilizzata per identificare, contornandole, Regioni di Interesse (ROI) clinico, quali lesioni tumorali, oggetto di approfondimento tramite analisi semiautomatiche e automatiche, o bersaglio di trattamenti localizzati. La segmentazione di lesioni tumorali, assistita o automatica, consiste nell’individuazione di pixel o voxel, in immagini o volumi, appartenenti al tumore. La tecnica assistita prevede che il medico disegni la ROI, mentre quella automatica è svolta da software addestrati, tra cui i sistemi Computer Aided Detection (CAD). Mediante tecniche di visione artificiale, dalle ROI si estraggono caratteristiche numeriche, feature, con valore diagnostico, predittivo, o prognostico. L’obiettivo di questa Tesi è progettare e sviluppare un software di segmentazione assistita che permetta al medico di disegnare in modo semplice ed efficace una o più ROI in maniera organizzata e strutturata per futura elaborazione ed analisi, nonché visualizzazione. Partendo da Aliza, applicativo open-source, visualizzatore di esami radiologici in formato DICOM, è stata estesa l’interfaccia grafica per gestire disegno, organizzazione e memorizzazione automatica delle ROI. Inoltre, è stata implementata una procedura automatica di elaborazione ed analisi di ROI disegnate su lesioni tumorali prostatiche, per predire, di ognuna, la probabilità di cancro clinicamente non-significativo e significativo (con prognosi peggiore). Per tale scopo, è stato addestrato un classificatore lineare basato su Support Vector Machine, su una popolazione di 89 pazienti con 117 lesioni (56 clinicamente significative), ottenendo, in test, accuratezza = 77%, sensibilità = 86% e specificità = 69%. Il sistema sviluppato assiste il radiologo, fornendo una seconda opinione, non vincolante, adiuvante nella definizione del quadro clinico e della prognosi, nonché delle scelte terapeutiche.

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The molecular dynamics (MD) simulations play a very important role in science today. They have been used successfully in binding free-energy calculations and rational design of drugs and vaccines. MD simulations can help visualize and understand structures and dynamics at an atomistic level when combined with molecular graphics programs. The molecular and atomistic properties can be displayed on a computer in a time-dependent way, which opens a road toward a better understanding of the relationship of structure, dynamics, and function. In this chapter, the basics of MD are explained, together with a step-by-step description of setup and running an MD simulation.

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A RET network consists of a network of photo-active molecules called chromophores that can participate in inter-molecular energy transfer called resonance energy transfer (RET). RET networks are used in a variety of applications including cryptographic devices, storage systems, light harvesting complexes, biological sensors, and molecular rulers. In this dissertation, we focus on creating a RET device called closed-diffusive exciton valve (C-DEV) in which the input to output transfer function is controlled by an external energy source, similar to a semiconductor transistor like the MOSFET. Due to their biocompatibility, molecular devices like the C-DEVs can be used to introduce computing power in biological, organic, and aqueous environments such as living cells. Furthermore, the underlying physics in RET devices are stochastic in nature, making them suitable for stochastic computing in which true random distribution generation is critical.

In order to determine a valid configuration of chromophores for the C-DEV, we developed a systematic process based on user-guided design space pruning techniques and built-in simulation tools. We show that our C-DEV is 15x better than C-DEVs designed using ad hoc methods that rely on limited data from prior experiments. We also show ways in which the C-DEV can be improved further and how different varieties of C-DEVs can be combined to form more complex logic circuits. Moreover, the systematic design process can be used to search for valid chromophore network configurations for a variety of RET applications.

We also describe a feasibility study for a technique used to control the orientation of chromophores attached to DNA. Being able to control the orientation can expand the design space for RET networks because it provides another parameter to tune their collective behavior. While results showed limited control over orientation, the analysis required the development of a mathematical model that can be used to determine the distribution of dipoles in a given sample of chromophore constructs. The model can be used to evaluate the feasibility of other potential orientation control techniques.