MOIRAE : a computational strategy to predict 3-D structures of polypeptides

• Autor(a) principal: Dorn, Márcio
• Data de Publicação: 2012
• Tipo de documento: Tese
• Idioma: eng
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UFRGS
• Texto Completo: http://hdl.handle.net/10183/142870
• topic: Bioinformática; Biologia molecular; Algoritmos; 3D; Algoritmos genéticos; 3-D protein structure prediction; Structural bioinformatics; GA local-search operator; Genetic algorithms; Artificial neural networks

Currently, one of the main research problems in Structural Bioinformatics is associated to the study and prediction of the 3-D structure of proteins. The 1990’s GENOME projects resulted in a large increase in the number of protein sequences. However, the number of identified 3-D protein structures have not followed the same growth trend. The number of protein sequences is much higher than the number of known 3-D structures. Many computational methodologies, systems and algorithms have been proposed to address the protein structure prediction problem. However, the problem still remains challenging because of the complexity and high dimensionality of a protein conformational search space. This work presents a new computational strategy for the 3-D protein structure prediction problem. A first principle strategy which uses database information for the prediction of the 3-D structure of polypeptides was developed. The proposed technique manipulates structural information from the PDB in order to generate torsion angles intervals. Torsion angles intervals are used as input to a genetic algorithm with a local-search operator in order to search the protein conformational space and predict its 3-D structure. Results show that the 3-D structures obtained by the proposed method were topologically comparable to their correspondent experimental structure.