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Virtual Sreening (VS) is an in silico technique for drug discovery. An overview of VS methods is given and is seen to be approachable from two sides: structure based and ligand based. Structure based virtual screening uses explicit knowledge of the target receptor to suggest candidate receptor-ligand complexes. Ligand based virtual screening can infer required characteristics of binders from known ligands. A consideration for all virtual screening techniques is the amount of computing time required to arrive at a solution. For this reason, techniques of high performance computing have been applied to both the structural and ligand based approaches. A proven structure based virtual screening code LIDAEUS (Ligand Discovery At Edinburgh University) has been ported and parallelised to a massively parallel computing platform, the University of Edinburgh’s IBM Bluegene/l, consisting of 2,048 processor cores. A challenge in achieving scaling to such a large number of processors required implementation of a minimal communication parallel sort algorithm. Parallel efficiencies achieved within this parallelisation exceeded 99%, confirming that a near optimum strategy has been followed and capacity for running the code on a greater number of processors exists. This implementation of the program has been successfully used with a number of protein targets. The development of a new ligand based virtual screening code has been completed. The program UFSRAT (Ultra Fast Shape Recognition with Atom Types) takes the features of known binders and suggests molecules which will be able to make similar interactions. This similarity method is both fast (1 million molecules per hour per processor) and independent of input orientation. Along with UFSRAT, some other methods (VolRAT and UFSRGraph) based on UFSRAT have been developed, addressing different approaches to ligand based virtual screening. UFSRAT as an approach to discovering novel protein-ligand complexes has been validated with the discovery of a number of inhibitors for 11β-Hydroxysteroid Dehydrogenase type 1 and FK binding protein 12.

Guiding navigation in virtual environments (VEs) is a challenging task. A key issue in the navigation of a virtual environment is to be able to strike a balance between the user's need to explore the environment freely and the designer's need to ensure that the user experiences all the important events in the VE. This thesis reports on a study aimed at comparing the effectiveness of various navigation cues that are used to motivate users towards a specific target location. The results of this study indicate some significant differences in how users responded to the various cues.

This Master thesis is an exploratory study that had the initial aim to research leadership in distributed teams, but, which ended up changing the focus as a result of unexpected findings. Therefore, the study refocused on collaboration in distributed teams with the purpose to explore the work environment of distributed teams from a collaborative perspective, with the aim of trying to develop an in‐depth understanding of the factors that contribute and challenge the cohesion in these teams. Furthermore, our aim was to present our findings in a model, which would describe the collaborative environment in distributed teams. Our research design was a single case study with embedded cases, overall 13 interviews were conducted representing leaders and members of hybrid distributed teams, which gave rich and descriptive data of their collaborative environment. Our empirical findings showed that structure has a significant impact on collaboration. This led to another finding, which states that management skills are more relevant than leadership skills in the virtual context. Furthermore, we could also identify several challenges, which were not explicitly approached in previous literature. Limitations/Implications: Our research is limited to a single case study, therefore future investigations including several cases or companies from different industries would be advised to strengthen the findings. Our research project contributes to the existing literature, by extending the research field of collaboration in distributed teams, while also having implications for companies, which have employees across the world and thus, consider developing or implementing this specific work unit.

Considerando as tecnologias digitais de comunicação como parte condicionante do ambiente social contemporâneo, esta pesquisa teve como objetivo realizar um estudo exploratório sobre a sociabilidade no e do ambiente virtual, através do cruzamento entre a experiência narrada e vivida pela pesquisadora nesses ambientes e diferentes teorias sociais. Através da imersão em dois tipos distintos de agrupamento virtual, Second Life e BarCamp, buscou-se encontrar elementos que possibilitassem um diálogo entre a concepção de situação social e como ela se apresenta em ambientes virtuais. Para tanto, procurou-se considerar a discussão acerca da dualidade entre conceitos de real e virtual, que muitas vezes pode invalidar a importância de novos tipos de relações sociais, simplificando sua complexidade e impedindo melhor análise de suas especificidades. / Considering digital technology for communication as a conditioning factor of contemporary social environment, this research is seeking to perform an exploring study about sociability within and from virtual environment, through the intersection between the experiences narrated and lived by the researcher and different social theories. Elements which could enable a dialog between the conception of social situation and how it is displayed in virtual environments were examined through immersion in two distinct types of virtual groups, Second Life and BarCamp. In that direction, the discussion concerning duality of concepts about real and virtual was considered, although that might invalidate the importance of new types of social relationship, oversimplifying its complexity and obstructing better analysis of its specificity.

Submitted by Filipe dos Santos (fsantos@pucsp.br) on 2018-06-06T12:06:38Z No. of bitstreams: 1 Clayton Mendonça Feliciano.pdf: 2611426 bytes, checksum: a439000bde04e6b90b53d641f6aba297 (MD5) / Made available in DSpace on 2018-06-06T12:06:38Z (GMT). No. of bitstreams: 1 Clayton Mendonça Feliciano.pdf: 2611426 bytes, checksum: a439000bde04e6b90b53d641f6aba297 (MD5) Previous issue date: 2018-03-21 / Virtual reality (VR) and the forms of interactions with this environment have evolved and advanced a great deal in recent decades. Parallel to the advance of the creation and modeling of three-dimensional (3D) environments, new possibilities arise. Assuming that the virtual environment allows creating scenarios with details and architectural richness, the proposal of this work is focused on the development of a 3D environment and its application in the Web environment, having as object of study the Square Sé, Sao Paulo City. Bibliographical surveys were made to aggregate historical and cultural knowledge, as well as visits in locus for creation of the photographic collection and three-dimensional virtual development. The elaboration of the virtual scenario was made using Sketchup and Unity3D modeling software. Within what was proposed, both the modeling part and the integration part of the Web environment were successful / A realidade virtual (RV) e as formas de interações com este ambiente evoluíram e avançaram muito nas últimas décadas. Paralelamente ao avanço da criação e modelagem de ambientes tridimensionais (3D), novas possibilidades surgem. Partindo do princípio que o ambiente virtual permite (re)criar cenários com detalhes e riquezas arquitetônicas, a proposta deste trabalho está voltada ao desenvolvimento de ambiente 3D e sua aplicação no ambiente Web, tendo como objeto de estudo a Praça da Sé, ponto turístico da cidade de São Paulo. Levantamentos bibliográficos foram feitos para agregar conhecimento histórico e cultural, visitas in locus para criação do acervo fotográfico e desenvolvimento virtual tridimensional. A elaboração do cenário virtual foi feita por meio de softwares de modelagem Sketchup e Unity3D. Dentro do que foi proposto obteve-se sucesso tanto na parte de modelagem quanto na parte de integração ao ambiente Web

O aprimoramento de atributos como a capacidade de processamento e interfaces gráficas das tecnologias disponíveis no mercado vem criando um cenário propício para a profusão de ambientes imersivos como os mundos virtuais. Estes ambientes, com características semelhantes aos jogos eletrônicos, simulam espaços complexos e podem ser explorados como réplicas virtuais do mundo real, ensejando o oferecimento de novas situações de ensino e aprendizagem que oportunizam a contextualização do conhecimento e o desenvolvimento de tarefas autênticas. Entretanto, poucos docentes têm domínio sobre esta tecnologia, ainda considerada de alta complexidade. Com vistas a promover uma aproximação do docente da Educação Básica aos ambientes imersivos, foi elaborado um conjunto de estratégias para compor um programa de formação voltado para o desenvolvimento da prática docente nos mundos virtuais, envolvendo a produção de artefatos educacionais para tais ambientes. A pesquisa que serviu como base para o desenvolvimento destas estratégias foi conduzida através de um estudo de casos múltiplos desdobrado em duas diferentes fases. A primeira fase realizou os primeiros passos rumo à autoria nos mundos virtuais, sendo nela desenvolvida uma experiência de produção de mídias para comporem laboratórios de aprendizagem dentro do mundo virtual. O objetivo desta fase foi observar o processo de autoria de objetos para os mundos virtuais, extraindo assim elementos para a reflexão sobre estratégias que seriam efetivas em uma capacitação docente focada no uso educacional de tais ferramentas. O estudo de caso culmina com a fase 2 da pesquisa, na qual foi conduzido um programa de formação, desenvolvido a partir dos elementos extraídos nas fases anteriores, oferecido a professores de diferentes áreas do conhecimento. A eficácia das estratégias emergentes nesta pesquisa foi verificada a partir de diferentes técnicas, como a observação participante, aplicação de entrevistas e questionários, análise de registros e análise documental. Para a análise dos laboratórios produzidos ao longo desta formação foi desenvolvida uma taxonomia denominada Taxonomia de Engajamento para os Mundos Virtuais, a partir da qual se buscou identificar diferentes níveis de engajamento que podem ser promovidos por atividades conduzidas no contexto dos mundos virtuais. A análise dos materiais produzidos, bem como o acompanhamento de todas as fases deste processo, apontam para uma real possibilidade de se promover o conhecimento dos mundos virtuais por professores da Educação Básica. Entretanto, dificuldades vivenciadas ao longo de ambas as fases mostram que a autoria docente nestes ambientes ainda é uma tarefa complexa, e que demanda deste profissional bastante interesse e dedicação para a sua efetivação. / Improvement on attributes such as processing power and graphical interfaces on off the shelf technologies has been creating a profusive scenario to immersive environments and virtual worlds. These environments, with features similar to electronic games, simulate complex spaces and can be exploited as virtual replicas of the real world, allowing for new teaching and learning situations that nurture the contextualization of knowledge and the development of authentic tasks. However, few teachers have mastery over this technology, still considered of high complexity. In order to promote an approximation of Basic Education teacher with immersive environments, a set of strategies to compose a training program focused on the development of teaching practice in virtual worlds, involving the production of educational artifacts to such environments was designed. The research that was the basis for the development of these strategies was conducted through a multiple case study unfolded in two stages. The first stage accomplished the first steps towards authorship in virtual worlds and a media production experience was developed to compose learning laboratories within the virtual world. The objective of this stage was to observe the authoring process of objects for virtual worlds, thereby extracting elements for reflection on strategies that would be effective in a teacher training program focused on the educational use of such tools. The case study culminates in stage 2 of the research, on which was conducted a training program, developed from elements extracted in earlier stages and offered to teachers from different areas of knowledge. The effectiveness of strategies emerging in this research was verified with different techniques, such as participant observation, application of interviews and questionnaires, analysis of record logs and document analysis. To perform the analysis of laboratories produced along this training, a taxonomy was developed, called Engagement Taxonomy for Virtual Worlds, from which it was sought to identify different levels of engagement that can be promoted through activities conducted in the context of virtual worlds. The analysis of the materials, as well as the monitoring of stages of this process, all point to a real possibility of promoting knowledge of virtual worlds for Basic Education teachers. However, difficulties experienced throughout the stages show that the teaching authorship in these environments is still a complex task, and one that demands professionals a great deal of interest and dedication to its effectiveness.

Na medida em que surgem novas tecnologias de criação de ambientes tridimensionais virtuais, como o WebGL, ampliam-se as possibilidades de uso destes e possibilita-se um aprimoramento da qualidade gráfica e das formas de interação com os mesmos. A presente pesquisa objetiva aproximar designers e a promissora tecnologia WebGL, ainda muito ligada a conhecedores da programação computacional escrita e distante de grande parte dos designers. Com isso, visa-se melhorar a qualidade de criação e distribuição dos trabalhos de Design Virtual. Para tal, propõe-se uma sistemática de criação de conteúdos interativos tridimensionais utilizando o padrão WebGL, balizada por requisitos estipulados com base na revisão bibliográfica do assunto. Dentre os principais requisitos estão a utilização de softwares e recursos que não exijam conhecimentos prévios de linguagem escrita de programação, a compreensão dos três principais pilares dos ambientes virtuais 3D (modelagem, animação e interação) e a exportação facilitada do conteúdo criado em um arquivo (HTML) executável nos principais navegadores web, empregando o padrão WebGL, sem o uso de qualquer complemento (plug-in). Após a análise de 34 ferramentas, escolheu-se o conjunto de programas Blender + Blend4Web para ser utilizado na sistemática. Como resultado, obteve-se uma sistemática de criação de ambientes virtuais tridimensionais com recursos bastante diversificados, que se mostrou útil na atualização dos conhecimentos de estudantes e profissionais de Design Virtual. / As new technologies for the creation of three-dimensional virtual environments, such as WebGL, the possibilities of their use are expanded and it is possible to improve the graphic quality and the ways of interacting with them. The present research aims to approach designers and the promising WebGL technology, still very much related to the knowledge of the written and distant programming of most of the designers. With this, it aims to improve the quality of creation and distribution of the Virtual Design works. For this, a systematic creation of three-dimensional interactive contents using the WebGL standard is proposed, based on requirements stipulated based on the bibliographic review of the subject. Among the main requirements are the use of software and resources that do not require prior knowledge of written programming language, understanding the three main pillars of 3D virtual environments (modeling, animation and interaction) and facilitating the export of content created in a file (HTML) executable in major web browsers, employing the WebGL standard, without the use of any plug-in. After the analysis of 34 tools, the set of Blender + Blend4Web programs was chosen to be used in the systematics. As a result, a systematic creation of threedimensional virtual environments with very diversified resources was obtained, which proved useful in updating the knowledge of students and professionals of Virtual Design.

La grande distribution affiche une politique anti-gaspillage et a ainsi proposé dès 2014des Fruits et Légumes (F&Ls) « moches » [109] à la vente. Mais ces ventes sont temporaires et locales,et ont des effets peu étudiés sur le comportement des consommateurs. Nous proposons ici d'étudier si un magasin virtuel immersif (dans lequel nous contrôlons les F&Ls) peut être utilisé pour étudier le comportement des consommateurs confronté à des F&Ls « moches ». Afin d'avoir assez de F&Ls pour remplir le magasin virtuel, nous avons généré des F&Ls d'apparences variables de manière semi-procédurale comme suit :(1) nous générons le maillage avec des Cylindres Généralisés (CGs) [6] ; puis (2) gêneront les couleurs avec un système de particule.Nous avons réalisé 2 études comparatives (resp.N=142 et N=196). L'une portant sur le comportement consommateur lorsque les F&Ls sont plus ou moins anormaux (8F&Ls séparés en 4 groupes : sans déformation,légèrement déformés, déformés et fortement déformés). Ces différences n'avaient pas d'incidences sur le comportement. L'autre portait sur le comportement consommateur lorsque l'environnement est plus ou moins immersif (8 F&Ls sans déformation et 8 F&Ls déformés, séparés en 3groupes : magasin laboratoire, magasin virtuel non immersif et magasin virtuel immersif). Il existe des différences entre ces environnements sur le comportement. Enfin, nous avons étudié si la représentation virtuelle du consommateur avait un effet lors de l'achat des produits (incluant, mais ne se limitant pas aux F&Ls) nous avons donc réalisé une étude (N=29) avec 2 groupes : avatar obèse et avatar non-obèse. Il existe des différences localisées entre ces représentations sur le comportement consommateur. / The retail sector has an anti-waste policyand has therefore offered “ugly” FaVs (Fruits and Vegetables) for sale as early as 2014 [109]. But these sales remain temporary and local and have little studied effects on consumer behavior. We propose here to study if an immersive virtual store (in which we control the FaVs) can be used to study consumer behavior confronted to “ugly” FaVs To have enough “ugly” FaVs to fill the virtual store, we developed a method capable of generatings emiprocedural FaVs. To do so we: (1) generate the mesh with Generalized Cylinders (GCs) [6]; then (2) generate the colors with a particle system.We conducted 2 comparative studies (N=142 andN=196 respectively). The first study focused on consumer behavior when the FaVs are abnormal (8 FaVs separated into 4groups: no deformation, slightly deformed, deformed and strongly deformed). These differences had no impact on consumer behavior. The other study focused on consumer behavior when the environment is more or less immersive (8 FaVs without deformation and 8 FaVs with deformation, separated into 3 groups: laboratory store, non immersive virtual store and immersive virtual store).There are differences between these environments on consumer behavior. Finally, we studied if the virtual representation of the consumer had an impact during the purchase of products (including, but not limited to, FaVs). To do so we carried out a third consumer study (N=29) (2groups: obese avatar and non-obese avatar). There are very localized differences between these representations on consumer behavior.