Shaik S - Search Results

1

Shaik S. Shaik S. J Phys Chem A. 2008 Dec 18;112(50):12724-36. doi: 10.1021/jp806625w. J Phys Chem A. 2008. PMID: 19072249 No abstract available.

2

Heterolytic bond dissociation in water: why is it so easy for C4H9Cl but not for C3H9SiCl?

Su P, Song L, Wu W, Shaik S, Hiberty PC. Su P, et al. Among authors: shaik s. J Phys Chem A. 2008 Apr 3;112(13):2988-97. doi: 10.1021/jp8004647. Epub 2008 Mar 11. J Phys Chem A. 2008. PMID: 18331015

The recently developed (Song, L.; Wu, W.; Zhang, Q.; Shaik, S. J. Phys. Chem. A 2004, 108, 6017-6024) valence bond method coupled to a polarized continuum model (VBPCM) is used to address the long standing conundrum of the heterolytic dissociation of the C-Cl and Si …

The recently developed (Song, L.; Wu, W.; Zhang, Q.; Shaik, S. J. Phys. Chem. A 2004, 108, 6017-6024) valence bond method coup …

3

Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N.

Wang D, Zheng J, Shaik S, Thiel W. Wang D, et al. Among authors: shaik s. J Phys Chem B. 2008 Apr 24;112(16):5126-38. doi: 10.1021/jp074958t. Epub 2008 Apr 3. J Phys Chem B. 2008. PMID: 18386859

4

Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration.

Kozuch S, Shaik S. Kozuch S, et al. Among authors: shaik s. J Phys Chem A. 2008 Jul 3;112(26):6032-41. doi: 10.1021/jp8004772. Epub 2008 Jun 7. J Phys Chem A. 2008. PMID: 18537227

5

Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes.

Chen H, Hirao H, Derat E, Schlichting I, Shaik S. Chen H, et al. Among authors: shaik s. J Phys Chem B. 2008 Aug 7;112(31):9490-500. doi: 10.1021/jp803010f. Epub 2008 Jul 3. J Phys Chem B. 2008. PMID: 18597525

6

Compound I in heme thiolate enzymes: a comparative QM/MM study.

Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S. Cho KB, et al. Among authors: shaik s. J Phys Chem A. 2008 Dec 18;112(50):13128-38. doi: 10.1021/jp806770y. J Phys Chem A. 2008. PMID: 18850694

7

First half-reaction mechanism of nitric oxide synthase: the role of proton and oxygen coupled electron transfer in the reaction by quantum mechanics/molecular mechanics.

Cho KB, Carvajal MA, Shaik S. Cho KB, et al. Among authors: shaik s. J Phys Chem B. 2009 Jan 8;113(1):336-46. doi: 10.1021/jp8073199. J Phys Chem B. 2009. PMID: 19072325

8

Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles.

Wang Y, Kumar D, Yang C, Han K, Shaik S. Wang Y, et al. Among authors: shaik s. J Phys Chem B. 2007 Jul 5;111(26):7700-10. doi: 10.1021/jp072347v. Epub 2007 Jun 9. J Phys Chem B. 2007. PMID: 17559261

9

NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation?

Moreau Y, Chen H, Derat E, Hirao H, Bolm C, Shaik S. Moreau Y, et al. Among authors: shaik s. J Phys Chem B. 2007 Aug 30;111(34):10288-99. doi: 10.1021/jp0743065. Epub 2007 Aug 4. J Phys Chem B. 2007. PMID: 17676893

10

QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding.

Fishelovitch D, Hazan C, Hirao H, Wolfson HJ, Nussinov R, Shaik S. Fishelovitch D, et al. Among authors: shaik s. J Phys Chem B. 2007 Dec 13;111(49):13822-32. doi: 10.1021/jp076401j. Epub 2007 Nov 17. J Phys Chem B. 2007. PMID: 18020326 Free PMC article.

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