Advanced search
Start date
Betweenand

Computer simulations of reactivity and electron transfer in respiratory complex II

Grant number: 17/26109-0
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): May 01, 2018
Effective date (End): September 30, 2021
Field of knowledge:Biological Sciences - Biochemistry - Enzymology
Principal researcher:Guilherme Menegon Arantes
Grantee:Felipe Curtolo
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil
Associated scholarship(s):19/26811-1 - Reactivity of iron-sulfur clusters studied by advanced many-electron wave-functions, BE.EP.DD

Abstract

Respiratory complex II couples succinate oxidation to quinone reduction in the electron transport chain. In succinate oxidation, a FAD molecule is reduced and, then, electrons are passed through three iron-sulfur clusters to reduce a quinone. The mechanism of succinate oxidation to fumarate has been the subject of study in the candidate masters degree. Here, we propose to extend the complex II studies to also investigate the molecular mechanisms of electron transfer from FADH2 to the iron-sulfur cluster 2Fe-2S using hybrid simulations of Quantum Chemistry and Molecular Mechanics (QC/MM). Electronic structure determination of organometallic cofactors like iron-sulfur clusters is a challenging task due to strong correlation among metal open shell electrons. Thus, we propose to use advanced calculation methods like Density Matrix Renormalization Group (DMRG). The results obtained will help the understanding in molecular level of open questions about reaction and electron transfer mechanisms in complex II and homologous enzymes. (AU)

News published in Agência FAPESP Newsletter about the scholarship:
Articles published in other media outlets (0 total):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
YUAN, GUODONG; CURTOLO, FELIPE; DENG, YIBING; WU, TAO; TIAN, FANG; MA, QUN; LIU, YUTONG; ZUO, JINGLIN; ARANTES, GUILHERME MENEGON; ZHENG, PENG. Highly Dynamic Polynuclear Metal Cluster Revealed in a Single Metallothionein Molecule. RESEARCH, v. 2021, . (17/26109-0, 19/21856-7, 18/08311-9)
CURTOLO, FELIPE; ARANTES, GUILHERME M.. Mechanisms for Flavin-Mediated Oxidation: Hydride or Hydrogen-Atom Transfer?. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 12, p. 6282-6287, . (16/23525-0, 16/24096-5, 17/26109-0, 19/21856-7)

Please report errors in scientific publications list by writing to: cdi@fapesp.br.