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
10642005
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
8032010
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
4552007
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
3212006
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
2222008
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
2072004
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
1812003
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
1802004
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
1712005
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
1662011
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
1602004
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
1582005
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
1562010
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
1132007
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
1082004
Multistate reactivity in styrene epoxidation by Compound I of cytochrome P450: mechanisms of products and side products formation
D Kumar, SP de Visser, S Shaik
Chemistry-A European Journal 11 (9), 2825-2835, 2005
1072005
One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes
S Shaik, SP de Visser, D Kumar
JBIC Journal of Biological Inorganic Chemistry 9 (6), 661-668, 2004
1002004
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature
S Shaik, AW Munro, S Sen, C Mowat, W Nam, E Derat, T Bugg, ...
Royal Society of Chemistry, 2011
982011
How Does Product Isotope Effect Prove the Operation of a Two-State “Rebound” Mechanism in CH Hydroxylation by Cytochrome P450?
D Kumar, SP de Visser, S Shaik
Journal of the American Chemical Society 125 (43), 13024-13025, 2003
972003
Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature
S Shaik, AW Munro, S Sen, C Mowat, W Nam, E Derat, T Bugg, ...
Royal Society of Chemistry, 2011
952011
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