Skip navigation
Skip navigation

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

Trebeck, Katherine; Golding, Bernard; Radom, Leo


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
Source: Journal of the American Chemical Society
DOI: 10.1021/ja9827245


File Description SizeFormat Image
01_Trebeck_On_the_mechanism_of_action_of_1999.pdf144.11 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  22 January 2019/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator