Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00367566" target="_blank" >RIV/61388963:_____/11:00367566 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp205897z" target="_blank" >http://dx.doi.org/10.1021/jp205897z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp205897z" target="_blank" >10.1021/jp205897z</a>
Alternative languages
Result language
angličtina
Original language name
Reorganisation Energy for Internal Electron Transfer in Multicopper Oxidases
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
45
Country of publishing house
US - UNITED STATES
Number of pages
16
Pages from-to
13111-13126
UT code for WoS article
000296686000001
EID of the result in the Scopus database
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