Algoritmos para o Cálculo de Estruturas de Proteínas

• Ano de defesa: 2008
• Autor(a) principal: Silva, Warley Gramacho da
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Programa de Pós-Graduação em Computação; Computação
• Palavras-chave em Português: Computação; Problema de geometria das distâncias em moléculas; Estrutura tridimensional de proteíı na; Biologia computacional; Computer science; Discretizable molecular distance geometry problem; three-dimensional structure of protein; Computational biology; CNPQ::CIENCIAS EXATAS E DA TERRA::CIENCIA DA COMPUTACAO
• Link de acesso: https://app.uff.br/riuff/handle/1/17206

One of the most important problems in computational biology is the determination of the three-dimensional structure of a protein. This structure can be determined experimentally using NMR techniques. Generally, the NMR data provide only a sparse set of distances between atoms in a molecule. In this case the problem is to determine the three-dimensional structure of a molecule using a set of distances between certain pairs of atoms of the molecule, and is known as the molecular distance geometry problem which is generally expressed as a problem of continuous optimization. However, conditions for dealing with it as a combinatorial optimization problem were presented recently in the literature by using a discrete formulation. Two algorithms and two softwares for visualizing are proposed in this work. In order to test the algorithms we have used real and artificial instances