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Computer simulations of reactivity and electron transfer in respiratory complex II

Grant number: 17/26109-0
Support Opportunities: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 Investigator:Guilherme Menegon Arantes
Grantee:Felipe Curtolo
Host 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


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)

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Scientific publications (5)
(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)
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)
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.. Molecular properties and tautomeric equilibria of isolated flavins. Journal of Computational Chemistry, v. N/A, p. 12-pg., . (19/21856-7, 17/26109-0)
CURTOLO, FELIPE; ARANTES, GUILHERME M.. Dissecting Reaction Mechanisms and Catalytic Contributions in Flavoprotein Fumarate Reductases. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 63, n. 11, p. 11-pg., . (17/26109-0, 16/23525-0, 23/00934-5, 19/21856-7)
CAMILO, SOFIA R. G.; CURTOLO, FELIPE; GALASSI, VANESA V.; ARANTES, GUILHERME M.. Tunneling and Nonadiabatic Effects on a Proton-Coupled Electron Transfer Model for the Q(0) Site in Cytochrome bc(1). JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 4, p. 10-pg., . (17/26109-0, 19/05531-0, 12/17833-2, 19/21856-7)
Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
CURTOLO, Felipe. Reaction mechanisms of flavins and flavoproteins from an electronic-structure perspective. 2022. Doctoral Thesis - Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) São Paulo.

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