Reactivity of the binuclear non-heme iron active site of delta(9) desaturase studied by large-scale multireference ab initio calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F14%3A00436895" target="_blank" >RIV/61388963:_____/14:00436895 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/14:00436895
Result on the web
<a href="http://dx.doi.org/10.1021/ja506934k" target="_blank" >http://dx.doi.org/10.1021/ja506934k</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ja506934k" target="_blank" >10.1021/ja506934k</a>

Result language
angličtina
Original language name
Reactivity of the binuclear non-heme iron active site of delta(9) desaturase studied by large-scale multireference ab initio calculations
Original language description
The results of density matrix renormalization group complete active space self-consistent field (DMRG-CASSCF) and second-order perturbation theory (DMRG-CASPT2) calculations are presented on various structural alternatives for the OO and first CH activating step of the catalytic cycle of the binuclear nonheme iron enzyme Delta(9) desaturase. This enzyme is capable of inserting a double bond into an alkyl chain by double hydrogen (H) atom abstraction using molecular O-2. The reaction step studied here ispresumably associated with the highest activation barrier along the full pathway; therefore, its quantitative assessment is of key importance to the understanding of the catalysis. The DMRG approach allows unprecedentedly large active spaces for the explicit correlation of electrons in the large part of the chemically important valence space, which is apparently conditio sine qua non for obtaining well-converged reaction energetics. The derived reaction mechanism involves protonation of
Czech name
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Czech description
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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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Project
<a href="/en/project/GA14-31419S" target="_blank" >GA14-31419S: Computational Design of Minimalistic Metallopeptides: ‘En Route’ to Disentangling the Catalytic Power of Metalloproteins</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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