| Grant number: | 17/26109-0 |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |
| Start date: | May 01, 2018 |
| End date: | 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 |
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) | |
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