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On the local structure of the glycyl radical in different enzymes
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, ISSN 0300-9580, no 2, 305-308 p.Article in journal (Other scientific) Published
Abstract [en]

Full hyperfine coupling tensors are computed for different geometric conformers of the glycyl radical, using gradient corrected Density Functional Theory (DFT) together with large basis sets (IGLO-III). Comparison is made with three enzymes in which the r

Place, publisher, year, edition, pages
1998. no 2, 305-308 p.
Keyword [en]
DENSITY-FUNCTIONAL CALCULATIONS; ANAEROBIC RIBONUCLEOTIDE REDUCTASE; PYRUVATE FORMATE-LYASE; ESCHERICHIA-COLI; HYPERFINE STRUCTURES; ESR FEATURES; GLYCINE; ELECTRON; APPROXIMATION; OPTIMIZATION
Identifiers
URN: urn:nbn:se:uu:diva-41972OAI: oai:DiVA.org:uu-41972DiVA: diva2:69873
Note
Eriksson LA, Univ Stockholm, Dept Phys, Box 6730, S-11385 Stockholm, Sweden. Univ Stockholm, Dept Phys, S-11385 Stockholm, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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