Shaik S - Search Results

1

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W. Shaik S, et al. Chem Rev. 2010 Feb 10;110(2):949-1017. doi: 10.1021/cr900121s. Chem Rev. 2010. PMID: 19813749 Review. No abstract available.

2

Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes This research was sponsored by the Israeli Science Foundation (ISF) and, in part, by the German Israeli Foundation (GIF), and the VW Stiftung. S.S. thanks the Humboldt Foundation for a Senior Research Award. F.O. thanks the EU for a Marie Curie Fellowship.

Harris N, Cohen S, Filatov M, Ogliaro F, Shaik S. Harris N, et al. Among authors: shaik s. Angew Chem Int Ed Engl. 2000 Jun 2;39(11):2003-2007. doi: 10.1002/1521-3773(20000602)39:11<2003::aid-anie2003>3.0.co;2-m. Angew Chem Int Ed Engl. 2000. PMID: 10941011 No abstract available.

3

The High-Valent Compound of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor This research was sponsored in part by the Israeli Science Foundation (ISF) and the Binational German-Israeli Foundation (GIF). F.O. thanks the EU for a Marie Curie Fellowship.

Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. Ogliaro F, et al. Among authors: shaik s. Angew Chem Int Ed Engl. 2001 Feb 16;40(4):647. Angew Chem Int Ed Engl. 2001. PMID: 11241591 No abstract available.

4

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

5

A different story of pi-delocalization--the distortivity of pi-electrons and its chemical manifestations.

Shaik S, Shurki A, Danovich D, Hiberty PC. Shaik S, et al. Chem Rev. 2001 May;101(5):1501-39. doi: 10.1021/cr990363l. Chem Rev. 2001. PMID: 11710231 No abstract available.

6

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

7

The experimentally elusive oxidant of cytochrome P450: a theoretical "trapping" defining more closely the "real" species.

Ogliaro F, de Visser SP, Cohen S, Kaneti J, Shaik S. Ogliaro F, et al. Among authors: shaik s. Chembiochem. 2001 Nov 5;2(11):848-51. doi: 10.1002/1439-7633(20011105)2:11<848::AID-CBIC848>3.0.CO;2-0. Chembiochem. 2001. PMID: 11948872 No abstract available.

8

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations.

Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. Schöneboom JC, et al. Among authors: shaik s. J Am Chem Soc. 2002 Jul 10;124(27):8142-51. doi: 10.1021/ja026279w. J Am Chem Soc. 2002. PMID: 12095360

9

Stereospecific oxidation by compound I of cytochrome P450 does not proceed in a concerted synchronous manner.

de Visser SP, Ogliaro F, Shaik S. de Visser SP, et al. Among authors: shaik s. Chem Commun (Camb). 2001 Nov 21;(22):2322-3. doi: 10.1039/b105571m. Chem Commun (Camb). 2001. PMID: 12240056

10

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. …

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