Assessment of electronic structure methods for the calculation of complexes between amino-acids and copper ions: application to copper bisglycinate and the GHK peptide

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  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Computational Chemistry
  • Keywords: peptídeos; Cobre; DFT; aminoácidos;

Authors:

  • 1 Universidade Federal do ABC

Assessment of electronic structure methods for the calculation of complexes between amino-acids and copper ions: application to copper bisglycinate and the GHK peptide

André Luís Pesquero de Melo

Universidade Federal do ABC

Abstract

Estudo computacional de aminoácidos e pequenos peptídeos quando complexados com íons de cobre.

As estruturas iniciais foram otimizadas com o método GFN2-xTB e, posteriormente, com o método DFT.

Os resultados obtidos revelam que o método GFN2-xTB produz geometrías próximas a dos funcionais DFT.

A geração de estruturas é feita através do protocolo sequencial que emprega o uso de strings SMILES.

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