Dubey KD - Search Results

1

Li A, Wang B, Ilie A, Dubey KD, Bange G, Korendovych IV, Shaik S, Reetz MT. Li A, et al. Among authors: dubey kd. Nat Commun. 2017 Mar 28;8:14876. doi: 10.1038/ncomms14876. Nat Commun. 2017. PMID: 28348375 Free PMC article.

2

Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways.

Wang B, Li C, Dubey KD, Shaik S. Wang B, et al. Among authors: dubey kd. J Am Chem Soc. 2015 Jun 17;137(23):7379-90. doi: 10.1021/jacs.5b02800. Epub 2015 Jun 5. J Am Chem Soc. 2015. PMID: 26011529

3

Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation.

Dubey KD, Wang B, Shaik S. Dubey KD, et al. J Am Chem Soc. 2016 Jan 27;138(3):837-45. doi: 10.1021/jacs.5b08737. Epub 2016 Jan 13. J Am Chem Soc. 2016. PMID: 26716578

4

Emergence of Function in P450-Proteins: A Combined Quantum Mechanical/Molecular Mechanical and Molecular Dynamics Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids.

Ramanan R, Dubey KD, Wang B, Mandal D, Shaik S. Ramanan R, et al. Among authors: dubey kd. J Am Chem Soc. 2016 Jun 1;138(21):6786-97. doi: 10.1021/jacs.6b01716. Epub 2016 Apr 22. J Am Chem Soc. 2016. PMID: 27059179

5

How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems.

Wang B, Lu J, Dubey KD, Dong G, Lai W, Shaik S. Wang B, et al. Among authors: dubey kd. J Am Chem Soc. 2016 Jul 13;138(27):8489-96. doi: 10.1021/jacs.6b03555. Epub 2016 Jul 1. J Am Chem Soc. 2016. PMID: 27309496

6

Choreography of the Reductase and P450_BM3 Domains Toward Electron Transfer Is Instigated by the Substrate.

Dubey KD, Shaik S. Dubey KD, et al. J Am Chem Soc. 2018 Jan 17;140(2):683-690. doi: 10.1021/jacs.7b10072. Epub 2018 Jan 4. J Am Chem Soc. 2018. PMID: 29277994

7

MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450_BM3 alter the active site's complexity and the chemoselectivity of oxidation without changing the active species.

Dubey KD, Wang B, Vajpai M, Shaik S. Dubey KD, et al. Chem Sci. 2017 Aug 1;8(8):5335-5344. doi: 10.1039/c7sc01932g. Epub 2017 Jun 13. Chem Sci. 2017. PMID: 29568477 Free PMC article.

8

Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle.

Dubey KD, Shaik S. Dubey KD, et al. Acc Chem Res. 2019 Feb 19;52(2):389-399. doi: 10.1021/acs.accounts.8b00467. Epub 2019 Jan 11. Acc Chem Res. 2019. PMID: 30633519

9

MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C-H amination reaction performed by a bioengineered P450 enzyme.

Kalita S, Shaik S, Dubey KD. Kalita S, et al. Among authors: dubey kd. Chem Sci. 2021 Oct 13;12(43):14507-14518. doi: 10.1039/d1sc03489h. eCollection 2021 Nov 10. Chem Sci. 2021. PMID: 34881002 Free PMC article.

10

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ.

Yadav S, Shaik S, Siddiqui SA, Kalita S, Dubey KD. Yadav S, et al. Among authors: dubey kd. J Chem Inf Model. 2022 Feb 28;62(4):1025-1035. doi: 10.1021/acs.jcim.1c01453. Epub 2022 Feb 7. J Chem Inf Model. 2022. PMID: 35129977

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