Molecular simulation and modeling of complex I

Biochimica Et Biophysica Acta
Gerhard Hummer, Mårten Wikström

Abstract

Molecular modeling and molecular dynamics simulations play an important role in the functional characterization of complex I. With its large size and complicated function, linking quinone reduction to proton pumping across a membrane, complex I poses unique modeling challenges. Nonetheless, simulations have already helped in the identification of possible proton transfer pathways. Simulations have also shed light on the coupling between electron and proton transfer, thus pointing the way in the search for the mechanistic principles underlying the proton pump. In addition to reviewing what has already been achieved in complex I modeling, we aim here to identify pressing issues and to provide guidance for future research to harness the power of modeling in the functional characterization of complex I. This article is part of a Special Issue entitled Respiratory complex I, edited by Volker Zickermann and Ulrich Brandt.

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Citations

Apr 25, 2016·Biochimica Et Biophysica Acta·Ulrich Uli Brandt, Volker Zickermann
Sep 12, 2018·Bioscience Reports·Véronique Larosa, Claire Remacle
Aug 12, 2017·Scientific Reports·Outi Haapanen, Vivek Sharma
Aug 19, 2018·Proceedings of the National Academy of Sciences of the United States of America·Judith WarnauVille R I Kaila
Jan 15, 2020·Biochimica Et Biophysica Acta. Bioenergetics·Etienne Galemou YogaVolker Zickermann
Apr 22, 2020·Biochimica Et Biophysica Acta. Bioenergetics·Vera G GrivennikovaAndrei D Vinogradov
Apr 17, 2018·Biochimica Et Biophysica Acta. Bioenergetics·Outi Haapanen, Vivek Sharma
May 9, 2021·Biochimica Et Biophysica Acta. Bioenergetics·Divya KaurM R Gunner
May 18, 2021·Frontiers in Chemistry·Etienne Galemou YogaVolker Zickermann
Jul 3, 2021·Frontiers in Chemistry·Divya KaurM R Gunner

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