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Quantum chemistry as a tool in bioenergetics
Stockholm University, Faculty of Science, Department of Physics. Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
Stockholm University, Faculty of Science, Department of Physics. Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
2010 (English)In: Biochimica et Biophysica Acta - Bioenergetics, ISSN 0005-2728, E-ISSN 1879-2650, Vol. 1797, no 2, 129-142 p.Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 1797, no 2, 129-142 p.
Keyword [en]
Quantum chemistry, Cytochrome c oxidase, Photosynthesis, Reaction mechanisms, Proton pumping
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-49286DOI: 10.1016/j.bbabio.2009.10.004ISI: 000274574200002OAI: oai:DiVA.org:su-49286DiVA: diva2:378337
Note
authorCount :2Available from: 2010-12-15 Created: 2010-12-13 Last updated: 2017-12-11Bibliographically approved

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Blomberg, Margareta R. A.Siegbahn, Per E. M.
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