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How Quantum Chemistry Can Solve Fundamental Problems in Bioenergetics
Stockholm University, Faculty of Science, Department of Organic Chemistry.
2015 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 115, no 18, p. 1197-1201Article in journal (Refereed) Published
Abstract [en]

Three different enzymes are discussed, cytochrome c oxidase, involved in aerobic respiration, cytochrome c dependent nitric oxide reductase, involved in denitrification (anaerobic respiration), and photosystem II, involved in photosynthesis. For all three systems, free energy profiles for the entire catalytic cycle are obtained from quantum mechanical calculations on large cluster models of the active sites, using hybrid density functional theory with the B3LYP* functional. The free energy pro-files are used to solve different fundamental problems concerning energy conservation, enzymatic reaction mechanisms and structure, and also to explain experimental results that seem to be in conflict with each other. Possible future applications to related problems using similar methodology are suggested.

Place, publisher, year, edition, pages
2015. Vol. 115, no 18, p. 1197-1201
Keywords [en]
density functional theory, energy profiles, cytochrome c oxidase, nitric oxide reductase, photosystem II
National Category
Chemical Sciences Mathematics Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-120884DOI: 10.1002/qua.24868ISI: 000359732600002OAI: oai:DiVA.org:su-120884DiVA, id: diva2:945098
Available from: 2016-06-30 Created: 2015-09-18 Last updated: 2017-11-28Bibliographically approved

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