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Quantum chemical studies of intermediates and reaction pathways in selected enzymes and catalytic synthetic systems
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2004 (English)In: Chemical Reviews, ISSN 0009-2665, E-ISSN 1520-6890, Vol. 104, no 2, 459-508 p.Article, review/survey (Refereed) Published
Abstract [en]

The catalytic reaction pathways in enzymes synthetic systems were investigated. In this regard, the electron transfer, proton transfer, and charge flow to energetics and structural transformations were discussed. The quantum chemical studies of the reaction mechanisms of the metalloenzymes revealed the intermediates and transition states for the enzymes. The mechanisms of protein tyrosine phosphatases (PTPases) and hammerhead ribozyme chemistry were also presented.

Place, publisher, year, edition, pages
2004. Vol. 104, no 2, 459-508 p.
Keyword [en]
manganese superoxide-dismutase, density-functional theory, coli ribonucleotide reductase, protein-tyrosine-phosphatase, nitrogenase femo-cofactor, molybdenum-iron protein, reduced methane monooxygenase, c-h bond, electronic-structure calculations, molecular-dynamics simulations
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-23169DOI: 10.1021/cr020625aISI: 000188934400006ScopusID: 2-s2.0-1542378733OAI: diva2:341867
QC 20100525 QC 20111031Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-31Bibliographically approved

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