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Title: Implementación de un algoritmo basado en la naturaleza para la predicción de la estructura péptido-proteína conociendo el sitio de unión
Author: Delgado Rodríguez, Enrique
Director: Jiménez García, Brian
Others: Universitat Oberta de Catalunya
Keywords: nature-inspired algorithms
Issue Date: Jun-2018
Publisher: Universitat Oberta de Catalunya
Abstract: Seidh is a library which implements an ab initio method, unblinded, "fine-grained" for the structure prediction of protein binded peptides, parting from the protein structure itself and the binding point. Contextualized within computational structural biology, this library constitutes a contribution to one of the current challenges of bioinformatics: the prediction of biomolecular structures. Seidh implements a nature-based algorithm: the flight of the cuckoo bird, whose movements are determined by a Lévy distribution of frequencies. Being an ab initio method implementation, it employs a scoring function based on the interactions that rule molecular physics, considering atomic radii, Van der Waals forces, distances, electrostatic potentials, etc. It counts also with functions to detect and prevent collisions, an improvement in performance through parallel computation and a result refinement system based on similar conformation clustering, among other characteristics. The library, exportable as proved by its implementation within a Flask webserver, answers to the given starting context with the possibility of altering its configuration and fit different scenarios, thus rendering itself as an interesting solution for the proposed task.
Language: Spanish
Appears in Collections:Bachelor thesis, research projects, etc.

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