Simulacao AB Initio de Bases Nitrogenadas

Mirkos Martins,Solange Fagan

Simulacao AB Initio de Bases Nitrogenadas
Format
Paperback
Publisher
Novas Edicoes Academicas
Published
28 April 2020
Pages
144
ISBN
9786200803979

Simulacao AB Initio de Bases Nitrogenadas

Mirkos Martins,Solange Fagan

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Nesse trabalho e investigada a interacao entre as bases nitrogenadas, adenina, citosina, guanina e timina, com duas nanoestruturas: a nanofita de grafeno e a nanofita de siliceno, atraves de calculos ab initio baseados na Teoria do Funcional da Densidade (DFT) utilizando o software SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms). A simulacao entre as bases nitrogenadas e as nanofitas inicialmente obedecem um posicionamento perpendicular com os atomos formadores das ligacoes de hidrogenio, no DNA, apontando para as nanoestruturas. Foi calculado, ao final das simulacoes, o afastamento das bases nitrogenadas da sua posicao atual, a diferenciacao nos valores de energia total e a respectiva transferencia de carga. Foi demonstrado que a energia de adsorcao entre as bases nitrogenadas e a nanofita de grafeno sao mais tenues do que aquelas encontradas para a interacao com a nanofita de siliceno. Desta forma, este trabalho apresenta, de forma original, diferentes configuracoes para a interacao de bases nitrogenadas em sistemas unidimensionais de carbono e silicio, com aplicacao para a deteccao individual das bases nitrogenadas formadoras da molecula de DNA.

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