Shaik S - Search Results

1

To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes.

Cho KB, Hirao H, Shaik S, Nam W. Cho KB, et al. Among authors: shaik s. Chem Soc Rev. 2016 Mar 7;45(5):1197-210. doi: 10.1039/c5cs00566c. Chem Soc Rev. 2016. PMID: 26690848 Review.

2

Multi-state epoxidation of ethene by cytochrome P450: a quantum chemical study.

de Visser SP, Ogliaro F, Harris N, Shaik S. de Visser SP, et al. Among authors: shaik s. J Am Chem Soc. 2001 Apr 4;123(13):3037-47. doi: 10.1021/ja003544+. J Am Chem Soc. 2001. PMID: 11457014

3

Searching for the second oxidant in the catalytic cycle of cytochrome P450: a theoretical investigation of the iron(III)-hydroperoxo species and its epoxidation pathways.

Ogliaro F, de Visser SP, Cohen S, Sharma PK, Shaik S. Ogliaro F, et al. Among authors: shaik s. J Am Chem Soc. 2002 Mar 20;124(11):2806-17. doi: 10.1021/ja0171963. J Am Chem Soc. 2002. PMID: 11890833

4

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. …

5

Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory.

Shaik S, de Visser SP, Ogliaro F, Schwarz H, Schröder D. Shaik S, et al. Curr Opin Chem Biol. 2002 Oct;6(5):556-67. doi: 10.1016/s1367-5931(02)00363-0. Curr Opin Chem Biol. 2002. PMID: 12413538 Review.

6

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 …

7

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). ...The dominance of low-spin reactivity in b …

The effects of the protein polarity and hydrogen-bonding donation to the active species are mimicked, as before (Ogliaro, F.; Cohen, S …

8

Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450.

Sharma PK, De Visser SP, Shaik S. Sharma PK, et al. Among authors: shaik s. J Am Chem Soc. 2003 Jul 23;125(29):8698-9. doi: 10.1021/ja035135u. J Am Chem Soc. 2003. PMID: 12862444

9

How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450?

Kumar D, de Visser SP, Shaik S. Kumar D, et al. Among authors: shaik s. J Am Chem Soc. 2003 Oct 29;125(43):13024-5. doi: 10.1021/ja036906x. J Am Chem Soc. 2003. PMID: 14570465

10

Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons.

de Visser SP, Shaik S, Sharma PK, Kumar D, Thiel W. de Visser SP, et al. Among authors: shaik s. J Am Chem Soc. 2003 Dec 24;125(51):15779-88. doi: 10.1021/ja0380906. J Am Chem Soc. 2003. PMID: 14677968

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