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Molecular simulation and modeling of complex I

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Hummer,  Gerhard
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society;

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Citation

Hummer, G., & Wikström, M. (2016). Molecular simulation and modeling of complex I. Biochimica et Biophysica Acta, Bioenergetics, 1857(7), 915-921. doi:10.1016/j.bbabio.2016.01.005.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-1B1C-3
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.