MDAPSP - Uma arquitetura modular distribuída para auxílio à predição de estruturas de proteínas

OLIVEIRA, E.M. MDAPSP A modular distributed architecture to support protein structure prediction. 2018. 202 p. Tese (Doutorado em Ciências – Ciências de Computação e Matemática Computacional) – Instituto de Ciências Matemáticas e de Computação, Universidade de São Paulo, São Carlos – SP, 2018. PSP is a scientific process that simulates the folding of amino acid chains to discover the function of a protein in live organisms, considering that its an expensive process to be done by in vivo methods. PSP is a computationally demanding and challenging effort in the Bioinformatics stateof-the-art. Many works use scientific gateways to provide tools for execution and analysis of such experiments, along with scientific workflows to organize tasks and to share information. However, these gateways can suffer performance bottlenecks and structural failures, producing low quality results. With the goal of offering alternatives to some of the limitations and considering the complexity of the topics involved, this thesis proposes a modular architecture based on SOA concepts to provide computing resources to scientific gateways, with focus on PSP experiments. The Modular Distributed Architecture to support Protein Structure Prediction (MDAPSP) is described conceptually and validated in a computer simulation model that explain its capabilities, detail the modules’ operation and highlight its potential. The performance evaluation presents the quality of the proposed algorithms, a reduction of response time in PSP experiments and prove the benefits of the novel algorithms, establishing the basis for a prototype. The new modules can optmize the PSP experiments in distributed environments and are a innovation in the resource provisioning model for scientific gateways.