Change search
ReferencesLink to record
Permanent link

Direct link
Density functional methods applied to metalloenzymes
KTH, Superseded Departments, Biotechnology.
2003 (English)In: Coordination chemistry reviews, ISSN 0010-8545, E-ISSN 1873-3840, Vol. 238, 211-232 p.Article, review/survey (Refereed) Published
Abstract [en]

Density functional calculations for structures, spin states, redox energetics and reaction pathways are presented for some selected metalloenzymes. The specific enzymes examined are: (1) Fe and Mn superoxide dismutase for redox energetics and the role of second shell residues; (2) galactose oxidase (Cu enzyme) and (3) glyoxalase I (Zn enzyme) for reaction pathways, mechanisms, intermediates, and transition states (reaction barriers); (4) iron-oxo dimer enzymes methane monooxygenase and ribonucleotide reductase for characterizing the oxidized and reduced forms in terms of structures and protonation states, and for a proposed structure for the high-valent intermediate Q in MMO. The interaction of the active site with the surrounding protein environment is also explored in a number of cases either by using expanded quantum mechanically treated clusters, or by using electrostatic/ dielectric representations of the protein-solvent environment.

Place, publisher, year, edition, pages
2003. Vol. 238, 211-232 p.
Keyword [en]
density functional, broken symmetry, iron-oxo enzymes, methane monooxygenase, ribonucleotide reductase, catalytic cycle, redox, Poisson-Boltzmann, electrostatics, electron transfer, proton transfer, H atom transfer, pi-cation interaction, coli ribonucleotide reductase, manganese superoxide-dismutase, tyrosyl radical-diiron(iii) cofactor, soluble methane monooxygenase, methylococcus-capsulatus bath, iron-sulfur clusters, reversible dioxygen binding, enzyme galactose-oxidase, radical x-intermediate, active-site clusters
URN: urn:nbn:se:kth:diva-22515ISI: 000182957600012OAI: diva2:341213
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

Open Access in DiVA

No full text

Search in DiVA

By author/editor
Himo, Fahmi
By organisation
In the same journal
Coordination chemistry reviews

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Total: 9 hits
ReferencesLink to record
Permanent link

Direct link