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Previous issue date: 2012-04-12 / Molecular docking simulations of Fully-Flexible Receptor (FFR) models are coming of age. However, they demand parallelization of computing activities for their executions and generate huge amounts of data that needs to be analyzed. Many Task Computing (MTC) is an attractive paradigm routinely applied to execute intensive tasks. In this work we propose an environment to execute molecular docking simulations of FFR models to small molecules integrated with an MTC middleware. This environment is based on a new pattern called Self-adapting Multiple Instances (P-SaMI) that provide rules to reduce the number of experiments, providing a Reduced Fully-Flexible Receptor (RFFR) model. The main contribution of this research is to prove that P-SaMI rules can be used on Molecular Docking Simulations through a web environment integrated with an MTC middleware. / Simula??es de docagem molecular com modelos de Receptores Totalmente Flex?veis (FFR) est?o adquirindo maturidade. No entanto, isto demanda atividades computacionais de paraleliza??o para gera??o e execu??o de grande volume de dados que precisam ser analizados. Computa??o multi-tarefa ? um paradigma atrativo e que vem sendo aplicado frequentemente para executar tarefas intensivas. Neste trabalho propomos um ambiente para executar simula??es de docagem molecular no modelo FFR com pequenas mol?culas integradas a um componente MTC. Este ambiente ? baseado no padr?o M?ltiplas Inst?ncias Autoadapt?veis (P-SaMI) que possui regras para redu??o do n?mero de experimentos, provendo um modelo de Receptores Totalmente Flex?veis Reduzido (RFFR). A principal contribui??o desta pesquisa est? na comprova??o de que as regras do P-SaMI podem ser usadas em Simula??es de Docagem Molecular atrav?s de um ambiente web integrado com um componente MTC.
| Identifer | oai:union.ndltd.org:IBICT/oai:tede2.pucrs.br:tede/5177 |
| Date | 12 April 2012 |
| Creators | Frantz, F?bio Andr? |
| Contributors | Ruiz, Duncan Dubugras Alcoba |
| Publisher | Pontif?cia Universidade Cat?lica do Rio Grande do Sul, Programa de P?s-Gradua??o em Ci?ncia da Computa??o, PUCRS, BR, Faculdade de Inform?ca |
| Source Sets | IBICT Brazilian ETDs |
| Language | Portuguese |
| Detected Language | Portuguese |
| Type | info:eu-repo/semantics/publishedVersion, info:eu-repo/semantics/masterThesis |
| Format | application/pdf |
| Source | reponame:Biblioteca Digital de Teses e Dissertações da PUC_RS, instname:Pontifícia Universidade Católica do Rio Grande do Sul, instacron:PUC_RS |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 1974996533081274470, 500, 600, 1946639708616176246 |
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