Banca de QUALIFICAÇÃO: ANDRÉ LUÍS PESQUERO DE MELO

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : ANDRÉ LUÍS PESQUERO DE MELO
DATE: 05/12/2022
TIME: 14:00
LOCAL: Sala 306 do Bloco B do Campus de Santo André da Universidade Federal do ABC
TITLE:

Theoretical assessment of small peptide metal complexes as redox active compounds

PAGES: 20
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

In view of the growing need to understand the mechanism of chemical reactions in order to increase their yield and efficiency under milder conditions, catalysts appear as fundamental pieces in facilitating this mechanism. In view of the above, the relevance of this study is given by the knowledge that many biomolecules have potential catalytic activity with applicability in modern industry, so that in this project the properties of several sequences of small amino acids and peptides are studied, using simulations where the theory used was the density functional theory (DFT), which is known to be a method that presents good experimental agreement, in order to understand the relationship between the properties exhibited by the molecules and their potential to act as catalysts.

 In this project, studies were carried out on the properties, geometries and binding sites present in small sequences of amino acids and peptides when complexed with metals from systems obtained through SMILES strings, in order to propose, in the end, a general and automated algorithm for this procedure, allowing it to be applied in a high-throughput way in the future. For this, the theoretical-computational development of a sequence of steps was necessary in order to obtain theoretical data in a systematic way, thus allowing the comparison and correlation with the known experimental values and making possible the proposal of possible catalytic activities. in the studied structures that took into account the existing data in the literature

Among the properties studied are the preferred geometries, the redox potential, the energy of reorganization and hydration of the systems in aqueous solution.

BANKING MEMBERS:
Presidente - Interno ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Titular - Examinador(a) Externo ao Programa - 1563992 - ANA LIGIA BARBOUR SCOTT
Membro Titular - Examinador(a) Externo à Instituição - ATAUALPA ALBERT CARMO BRAGA - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO