Banca de QUALIFICAÇÃO: EMMANUEL DUARTE BARBOSA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : EMMANUEL DUARTE BARBOSA
DATA : 28/02/2019
HORA: 16:00
LOCAL: Departamento de Bioinformática
TÍTULO:

QUANTUM BIOCHEMISTRY IN ZINC-DEPENDENT METALLOPROTEIN: A STUDY IN PORPHOBILINOGEN SYNTHASE

PALAVRAS-CHAVES:

Zinc; MFCC; DFT;  PBGS; Metaloproteín

PÁGINAS: 7
GRANDE ÁREA: Ciências Biológicas
ÁREA: Biologia Geral
RESUMO:

The rich chemistry of metalloproteins are challenging objects when it comes of compromise between accuracy and computational feasibility. At present, quantum mechanics methods has been the key for describe the intrinsic relationship between metals ions and the relevant residues in proteins. Here, we report the calculated interaction energy curves for ion zinc and porphobilinogen synthase (PBGS) amino acid obtained by molecular fragmentation with caps conjugate (MFCC) and full system schemes. For accomplishment of quantum calculations was employed two exchange correlation functional and and for expansion of Kohn-Sham electronic orbitals was used three basis-set models. In order to observe the surrounding eect each step of MFCC, we applied four diferent dielectric constants. Our results point to signicant diferences in accuracy and computational cost among the calculation models. in addition, we describe the energetic mapping of the relevant residues that contribute to the maintenance of the zinc ion in the catalytic pocket of PBGS.

MEMBROS DA BANCA:
Presidente - 1352009 - UMBERTO LAINO FULCO
Interno - 1513597 - JOAO PAULO MATOS SANTOS LIMA
Externo ao Programa - 1893445 - EUZEBIO GUIMARAES BARBOSA