Počet záznamů: 1

Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases

  1. 1.
    0367566 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Hu, L. H. - Farrokhnia, M. - Heimdal, J. - Shleev, S. - Rulíšek, Lubomír - Ryde, U.
    Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases.
    Journal of Physical Chemistry B. Roč. 115, č. 45 (2011), s. 13111-13126 ISSN 1520-6106
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: multi-copper oxidases * reorganization energy * QM/MM calculations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.696, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0006681