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The Effect of Backbone Constraints: The Case of Water Oxidation by the Oxygen-Evolving Complex in PSII
Stockholm University, Faculty of Science, Department of Physics. Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
2011 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 12, no 17, 3274-3280 p.Article in journal (Refereed) Published
Abstract [en]

The procedure for fixing atoms of amino acid residues in cluster model calculations on enzymes is reviewed. Examples from recent calculations on photosystem II (PSII) and Mo,Cu-dependent CO dehydrogenase are given. In this context, the cluster model work on finding a mechanism for O?O bond formation and a structure of the oxygen-evolving complex in PSII is also reviewed. In that work, fixing certain atoms played an important role. The main part of the present study concerns the mechanism in PSII using models based on the new high-resolution (1.9 angstrom) X-ray structure, which is compared to that using the old, theoretically suggested, structure. It is concluded that the mechanism remains the same, with a similar barrier height. Finally, a connection between the OEC structure and Mn,Ca-containing minerals is also briefly discussed.

Place, publisher, year, edition, pages
2011. Vol. 12, no 17, 3274-3280 p.
Keyword [en]
amino acids, computational chemistry, enzyme catalysis, photosystem II, reaction mechanisms
National Category
Physical Chemistry Atom and Molecular Physics and Optics
URN: urn:nbn:se:su:diva-70635DOI: 10.1002/cphc.201100475ISI: 000297693200023OAI: diva2:483009
authorCount :1Available from: 2012-01-24 Created: 2012-01-23 Last updated: 2012-01-24Bibliographically approved

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Siegbahn, Per E. M.
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