title: Molecular simulation and modeling of complex I.
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.
authors.affiliation: Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max-von-Laue-Straße 3, 60438 Frankfurt am Main, Germany. Electronic address: gerhard.hummer@biophys.mpg.de.
authors.forename: Gerhard
authors.initials: G
authors.lastname: Hummer
authors.affiliation: Institute of Biotechnology, University of Helsinki, FI-00014 Helsinki, Finland.
authors.forename: Mårten
authors.initials: M
authors.lastname: Wikström
mesh_terms: D004579:Electron Transport; D042967:Electron Transport Complex I / Q000737:chemistry* / Q000648:ultrastructure*; D004789:Enzyme Activation; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010084:Oxidation-Reduction; D011487:Protein Conformation; D017494:Proton Pumps / Q000737:chemistry* / Q000648:ultrastructure*; D017382:Reactive Oxygen Species / Q000138:chemical synthesis
chemical_list: D017494:Proton Pumps; D017382:Reactive Oxygen Species; D042967:Electron Transport Complex I
keywords: Cell respiration; Electron transfer; Membrane transport; Mitochondria; Proton pump; Proton transfer