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On the mechanism of action of vitamin B12: theoretical studies of the 2-methyleneglutarate mutase catalyzed rearrangement

Trebeck, Katherine; Golding, Bernard; Radom, Leo

Description

Ab initio molecular orbital theory is used to investigate the coenzyme- B12-dependent rearrangement of 2-methyleneglutarate to (R)-3- methylitaconate catalyzed by 2-methyleneglutarate mutase. We use a 'model system' approach whereby substituents such as carboxylate groups are replaced by computationally less expensive hydrogen atoms. The validity of this approach is tested and supported by investigations which compare the results obtained with and without this simplification. In both...[Show more]

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
URI: http://hdl.handle.net/1885/93835
Source: Journal of the American Chemical Society
DOI: 10.1021/ja9827245

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