SN2-like transition for methyl transfer catalyzed by catechol-O-methyltransferase
β Scribed by Hegazi, Mohamed F.; Borchardt, Ronald T.; Schowen, Richard L.
- Book ID
- 127165735
- Publisher
- American Chemical Society
- Year
- 1976
- Tongue
- English
- Weight
- 267 KB
- Volume
- 98
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
## Abstract The mechanism of the methyl transfer catalyzed by chalcone __O__βmethyltransferase has been computationally investigated by employing the hybrid functional B3LYP. Two models are constructed based on the two conformations of the substrate isoliquiritigenin in the Xβray structure. Our cal
The transition structure (TS) for the reaction of formate anion with the hydride acceptor cyclopropenyl cation (CP' ) has been calculated with analytical gradients at an ab initio MO SCF level. The saddle point characterizing the reaction in vacuum was calculated with two basis sets: an extended (9s