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Hydrogen bonding to tyrosyl radical analyzed by ab initio g-tensor calculations

Authors :
Engstrom, Maria
Himo, Fahmi
Graslund, Astrid
Minaev, Boris
Vahtras, Olav
Agren, Hans
Source :
Journal of Physical Chemistry A. June 1, 2000, Vol. 104 Issue 21, p5149, 5 p.
Publication Year :
2000

Abstract

It has been possible to simulate hydrogen bonding to the tyrosyl radical in ribonucleotide reductase. The calculated g-tensors according to the phenoxyl and phenoxyl-water models were comparable with experimental studies of the tyrosyl radical.

Details

ISSN :
10895639
Volume :
104
Issue :
21
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.63640787