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Dr. Devesh Kumar
Dr. Devesh Kumar
Verified email at bbau.ac.in
Title
Cited by
Cited by
Year
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes
S Shaik, D Kumar, SP de Visser, A Altun, W Thiel
Chemical reviews 105 (6), 2279-2328, 2005
13102005
P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations
S Shaik, S Cohen, Y Wang, H Chen, D Kumar, W Thiel
Chemical reviews 110 (2), 949-1017, 2010
10992010
Reactivity of high-valent iron–oxo species in enzymes and synthetic reagents: A tale of many states
S Shaik, H Hirao, D Kumar
Accounts of chemical research 40 (7), 532-542, 2007
5772007
Two-state reactivity in alkane hydroxylation by non-heme iron− oxo complexes
H Hirao, D Kumar, L Que Jr, S Shaik
Journal of the American Chemical Society 128 (26), 8590-8606, 2006
3992006
External electric field will control the selectivity of enzymatic-like bond activations
S Shaik, SP de Visser, D Kumar
Journal of the American Chemical Society 126 (37), 11746-11749, 2004
3122004
A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes
S Shaik, D Kumar, SP de Visser
Journal of the American Chemical Society 130 (31), 10128-10140, 2008
2672008
A predictive pattern of computed barriers for CH hydroxylation by compound I of cytochrome P450
SP de Visser, D Kumar, S Cohen, R Shacham, S Shaik
Journal of the American Chemical Society 126 (27), 8362-8363, 2004
2532004
Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes
D Kumar, W Thiel, SP de Visser
Journal of the American Chemical Society 133 (11), 3869-3882, 2011
2172011
Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons
SP deVisser, S Shaik, PK Sharma, D Kumar, W Thiel
Journal of the American Chemical Society 125 (51), 15779-15788, 2003
2172003
Theoretical Investigation of CH Hydroxylation by (N4Py) FeIV O2+: An Oxidant More Powerful than P450?
D Kumar, H Hirao, L Que, S Shaik
Journal of the American Chemical Society 127 (22), 8026-8027, 2005
1982005
Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450
H Hirao, D Kumar, W Thiel, S Shaik
Journal of the American Chemical Society 127 (37), 13007-13018, 2005
1972005
Radical clock substrates, their CH hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?
D Kumar, SP de Visser, PK Sharma, S Cohen, S Shaik
Journal of the American Chemical Society 126 (6), 1907-1920, 2004
1902004
What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron (IV)-oxo oxidants?
D Kumar, B Karamzadeh, GN Sastry, SP de Visser
Journal of the American Chemical Society 132 (22), 7656-7667, 2010
1832010
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature
SP De Visser, D Kumar
Royal Society of Chemistry, 2011
1682011
The “rebound controversy”: An overview and theoretical modeling of the rebound step in C− H hydroxylation by cytochrome P450
S Shaik, S Cohen, SP de Visser, PK Sharma, D Kumar, S Kozuch, ...
European Journal of Inorganic Chemistry 2004 (2), 207-226, 2004
1432004
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes
MG Quesne, R Latifi, LE Gonzalez‐Ovalle, D Kumar, SP De Visser
Chemistry–A European Journal 20 (2), 435-446, 2014
1302014
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes
MG Quesne, R Latifi, LE Gonzalez‐Ovalle, D Kumar, SP De Visser
Chemistry–A European Journal 20 (2), 435-446, 2014
1302014
Theoretical study of N-demethylation of substituted N, N-dimethylanilines by cytochrome P450: The mechanistic significance of kinetic isotope effect profiles
Y Wang, D Kumar, C Yang, K Han, S Shaik
The Journal of Physical Chemistry B 111 (26), 7700-7710, 2007
1272007
Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?
L Ji, AS Faponle, MG Quesne, MA Sainna, J Zhang, A Franke, D Kumar, ...
Chemistry–A European Journal 21 (25), 9083-9092, 2015
1262015
Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states–two oxidants conundrum
S Shaik, H Hirao, D Kumar
Natural product reports 24 (3), 533-552, 2007
1252007
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