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Biochim Biophys Acta. 2010 Feb;1797(2):129-42. doi: 10.1016/j.bbabio.2009.10.004. Epub 2009 Oct 22.

Quantum chemistry as a tool in bioenergetics.

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Department of Physics, AlbaNova University Center, and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden.


Recent developments of quantum chemical methods have made it possible to tackle crucial questions in bioenergetics. The most important systems, cytochrome c oxidase in cellular respiration and photosystem II (PSII) in photosynthesis will here be used as examples to illustrate the power of the quantum chemical tools. One main contribution from quantum chemistry is to put mechanistic suggestions onto an energy scale. Accordingly, free energy profiles can be constructed both for reduction of molecular oxygen in cytochrome c oxidase and water oxidation in PSII, including O-O bond cleavage and formation, and also proton pumping in cytochrome c oxidase. For the construction of the energy diagrams, the computational results sometimes have to be combined with experimental information, such as reduction potentials and rate constants for individual steps in the reactions.

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