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bioPCET SIGNED

Functional Proton-Electron Transfer Elements in Biological Energy Conversion

Total Cost €

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EC-Contrib. €

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Partnership

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Project "bioPCET" data sheet

The following table provides information about the project.

Coordinator
STOCKHOLMS UNIVERSITET 

Organization address
address: UNIVERSITETSVAGEN 10
city: STOCKHOLM
postcode: 10691
website: www.su.se

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Sweden [SE]
 Project website https://villekaila.wordpress.com/
 Total cost 1˙494˙368 €
 EC max contribution 1˙494˙368 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-STG
 Funding Scheme ERC-STG
 Starting year 2017
 Duration (year-month-day) from 2017-02-01   to  2022-01-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    STOCKHOLMS UNIVERSITET SE (STOCKHOLM) coordinator 1˙153˙863.00
2    TECHNISCHE UNIVERSITAET MUENCHEN DE (MUENCHEN) participant 340˙504.00

Map

 Project objective

Primary energy conversion in nature is powered by highly efficient enzymes that capture chemical or light energy and transduce it into other energy forms. These processes are catalyzed by coupled transfers of protons and electrons (PCET), but their fundamental mechanistic principles are not well understood. In order to obtain a molecular-level understanding of the functional elements powering biological energy conversion processes, we will study the catalytic machinery of one of the largest and most intricate enzymes in mitochondria and bacteria, the respiratory complex I. This gigantic redox-driven proton-pump functions as the entry point for electrons into aerobic respiratory chains, and it employs the energy released from a chemical reduction process to transport protons up to 200 Å away from its active site. Its molecular structure from bacteria and eukaryotes was recently resolved, but the origin of this remarkable action-at-a-distance effect still remains unclear. We employ and develop multi-scale quantum and classical molecular simulation techniques in combination with de novo-protein design methodology to identify and isolate the functional elements that catalyze the long-range PCET reactions in complex I. To fully understand the natural PCET-elements, we will further engineer central parts of this machinery into artificial protein frameworks, with the goal of designing modules for redox-driven proton pumps from first principles. The project aims to establish a fundamental understanding of nature's toolbox of catalytic elements, to elucidate how the complex biochemical environment contributes to the catalytic effects, and to provide blueprints that can guide the design of man-made enzymes for sustainable energy technology.

 Publications

year authors and title journal last update
List of publications.
2019 Alexander Jussupow, Andrea Di Luca, Ville R. I. Kaila
How cardiolipin modulates the dynamics of respiratory complex I
published pages: eaav1850, ISSN: 2375-2548, DOI: 10.1126/sciadv.aav1850
Science Advances 5/3 2019-11-11
2019 Patricia Saura, Daniel M. Frey, Ana P. Gamiz-Hernandez, Ville R. I. Kaila
Electric field modulated redox-driven protonation and hydration energetics in energy converting enzymes
published pages: 6078-6081, ISSN: 1359-7345, DOI: 10.1039/c9cc01135h
Chemical Communications 55/43 2019-11-11
2019 Patricia Saura, Ville R.I. Kaila
Molecular dynamics and structural models of the cyanobacterial NDH-1 complex
published pages: 201-208, ISSN: 0005-2728, DOI: 10.1016/j.bbabio.2018.11.010
Biochimica et Biophysica Acta (BBA) - Bioenergetics 1860/3 2019-11-11
2019 Patricia Saura, Ville R. I. Kaila
Energetics and Dynamics of Proton-Coupled Electron Transfer in the NADH/FMN Site of Respiratory Complex I
published pages: 5710-5719, ISSN: 0002-7863, DOI: 10.1021/jacs.8b11059
Journal of the American Chemical Society 141/14 2019-11-11
2018 Ville R. I. Kaila
Long-range proton-coupled electron transfer in biological energy conversion: towards mechanistic understanding of respiratory complex I
published pages: 20170916, ISSN: 1742-5689, DOI: 10.1098/rsif.2017.0916
Journal of The Royal Society Interface 15/141 2019-09-06
2017 Carl-Mikael Suomivuori, Ana P. Gamiz-Hernandez, Dage Sundholm, Ville R. I. Kaila
Energetics and dynamics of a light-driven sodium-pumping rhodopsin
published pages: 7043-7048, ISSN: 0027-8424, DOI: 10.1073/pnas.1703625114
Proceedings of the National Academy of Sciences 114/27 2019-09-06
2017 Ana P. Gamiz-Hernandez, Alexander Jussupow, Mikael P. Johansson, Ville R. I. Kaila
Terminal Electron–Proton Transfer Dynamics in the Quinone Reduction of Respiratory Complex I
published pages: 16282-16288, ISSN: 0002-7863, DOI: 10.1021/jacs.7b08486
Journal of the American Chemical Society 139/45 2019-09-06
2018 Judith Warnau, Vivek Sharma, Ana P. Gamiz-Hernandez, Andrea Di Luca, Outi Haapanen, Ilpo Vattulainen, Mårten Wikström, Gerhard Hummer, Ville R. I. Kaila
Redox-coupled quinone dynamics in the respiratory complex I
published pages: E8413-E8420, ISSN: 0027-8424, DOI: 10.1073/pnas.1805468115
Proceedings of the National Academy of Sciences 115/36 2019-09-06
2018 Andrea Di Luca, Max E. Mühlbauer, Patricia Saura, Ville R.I. Kaila
How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics
published pages: 734-741, ISSN: 0005-2728, DOI: 10.1016/j.bbabio.2018.06.001
Biochimica et Biophysica Acta (BBA) - Bioenergetics 1859/9 2019-09-06
2018 Ville R. I. Kaila
Multi-scale Molecular Simulations on Respiratory Complex I.
published pages: 81-103, ISSN: , DOI: 10.1039/9781788010405-00081
Mechanisms of Primary Energy Transduction in Biology 2019-09-06

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