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Density Functional Calculations on Class III Ribonucleotide Reductase: Substrate Reaction Mechanism with Two Formates
Stockholm University, Faculty of Science, Department of Physics.
2004 In: The Journal Of Physical Chemistry B, ISSN 1089-5647, Vol. 108, no 6, 2056-2065 p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2004. Vol. 108, no 6, 2056-2065 p.
Identifiers
URN: urn:nbn:se:su:diva-23845OAI: oai:DiVA.org:su-23845DiVA: diva2:194871
Note
Part of urn:nbn:se:su:diva-513Available from: 2005-05-05 Created: 2005-05-05Bibliographically approved
In thesis
1. Theoretical Modeling of Enzyme Catalysis with Focus on Radical Chemistry
Open this publication in new window or tab >>Theoretical Modeling of Enzyme Catalysis with Focus on Radical Chemistry
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Hybrid density functional theory (DFT) B3LYP method is applied to study the four diverse enzyme systems: zinc-containing peptidases (thermolysin and stromelysin), methyl-coenzyme M reductase, ribonucleotide reductases (classes I and III), and superoxide dismutases (Cu,Zn- and Ni-dependent enzymes). Powerfull tools of modern quantum chemistry are used to address the questions of biological pathways at their molecular level, proposing a novel mechanism for methane production by methyl-coenzyme M reductase and providing additional insights into hydrolysis by zinc peptidases, substrate conversion by ribonucleotide reductases, and biological superoxide dismutation. Catalysis by these enzymes, with the exception of zinc peptidases, involves radical chemistry.

Place, publisher, year, edition, pages
Stockholm: Fysikum, 2005. 104 p.
Keyword
density functional theory, enzyme catalysis, radical chemistry, zinc-containing peptidase, methyl-coenzyme M reductase, ribonucleotide reductase, superoxide dismutase
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:su:diva-513 (URN)91-7155-018-6 (ISBN)
Public defence
2005-05-26, sal FA32, AlbaNova universitetscentrum, Roslagstullsbacken 21, Stockholm, 10:00
Opponent
Supervisors
Available from: 2005-05-05 Created: 2005-05-05Bibliographically approved

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