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What factors affect the regioselectivity of oxidation by cytochrome p450? A DFT study of allylic hydroxylation and double bond epoxidation in a model reaction.
de Visser SP, Ogliaro F, Sharma PK, Shaik S. de Visser SP, et al. Among authors: shaik s. J Am Chem Soc. 2002 Oct 2;124(39):11809-26. doi: 10.1021/ja026872d. J Am Chem Soc. 2002. PMID: 12296749
It follows, therefore, that Cpd I is a chameleon oxidant (Ogliaro, F.; Cohen, S.; de Visser, S. P.; Shaik, S. J. Am. Chem. Soc. 2000, 122, 12892-12893; Ogliaro, F.; de Visser, S. P.; Cohen, S.; Kaneti, J.; Shaik, S. Chembioc …
It follows, therefore, that Cpd I is a chameleon oxidant (Ogliaro, F.; Cohen, S.; de Visser, S. P.; Shaik, S. J. …
Is the ruthenium analogue of compound I of cytochrome p450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction.
Sharma PK, De Visser SP, Ogliaro F, Shaik S. Sharma PK, et al. Among authors: shaik s. J Am Chem Soc. 2003 Feb 26;125(8):2291-300. doi: 10.1021/ja0282487. J Am Chem Soc. 2003. PMID: 12590559
The computed reaction pathways reveal one high-spin (HS) and two low-spin (LS) mechanisms, all nascent from the low-lying states of the ruthenium-oxo catalyst (Ogliaro, F.; de Visser, S. P.; Groves, J. T.; Shaik, S. Angew. Chem. Int. Ed. 2001, 40, 2874-2878). …
The computed reaction pathways reveal one high-spin (HS) and two low-spin (LS) mechanisms, all nascent from the low-lying states of the ruth …
A proton-shuttle mechanism mediated by the porphyrin in benzene hydroxylation by cytochrome p450 enzymes.
de Visser SP, Shaik S. de Visser SP, et al. Among authors: shaik s. J Am Chem Soc. 2003 Jun 18;125(24):7413-24. doi: 10.1021/ja034142f. J Am Chem Soc. 2003. PMID: 12797816
The effects of the protein polarity and hydrogen-bonding donation to the active species are mimicked, as before (Ogliaro, F.; Cohen, S.; de Visser, S. P.; Shaik, S. J. Am. Chem. Soc. 2000, 122, 12892-12893). It is verified that the reaction does not pr …
The effects of the protein polarity and hydrogen-bonding donation to the active species are mimicked, as before (Ogliaro, F.; Cohen, S …
606 results