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How Quantum Chemistry Can Solve Fundamental Problems in Bioenergetics
Stockholms universitet, Naturvetenskapliga fakulteten, Institutionen för organisk kemi.
2015 (engelsk)Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 115, nr 18, s. 1197-1201Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2015. Vol. 115, nr 18, s. 1197-1201
Emneord [en]
density functional theory, energy profiles, cytochrome c oxidase, nitric oxide reductase, photosystem II
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Identifikatorer
URN: urn:nbn:se:su:diva-120884DOI: 10.1002/qua.24868ISI: 000359732600002OAI: oai:DiVA.org:su-120884DiVA, id: diva2:945098
Tilgjengelig fra: 2016-06-30 Laget: 2015-09-18 Sist oppdatert: 2017-11-28bibliografisk kontrollert

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