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Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases
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SYSNO ASEP 0367566 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases Author(s) Hu, L. H. (SE)
Farrokhnia, M. (SE)
Heimdal, J. (SE)
Shleev, S. (SE)
Rulíšek, Lubomír (UOCHB-X) RID, ORCID
Ryde, U. (SE)Number of authors 6 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 115, č. 45 (2011), s. 13111-13126Number of pages 16 s. Language eng - English Country US - United States Keywords multi-copper oxidases ; reorganization energy ; QM/MM calculations Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000296686000001 DOI 10.1021/jp205897z Annotation We have calculated the reorganization energy for the intramolecular electron transfer between the reduced type 1 copper site and the peroxy intermediate of the trinuclear cluster in the multicopper oxidase CueO. The calculations are performed at the combined quantum mechanics and molecular mechanics (QM/MM) level, based on molecular dynamics simulations with tailored potentials for the two copper sites. We obtain a reorganization energy of 91-133 kJ/mol, depending on the theoretical treatment. The two Cu sites contribute by 12 and 22 kJ/mol to this energy, whereas the solvent contribution is 34 kJ/mol. The rest comes from the protein, involving small contributions from many residues. We have also estimated the energy difference between the two electron-transfer states and show that the reduction of the peroxy intermediate is exergonic by 43-87 kJ/mol, depending on the theoretical method. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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