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