| 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 | 1309 | 2005 |
| 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 | 1098 | 2010 |
| 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 | 577 | 2007 |
| 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 | 399 | 2006 |
| 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 | 311 | 2004 |
| 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 | 267 | 2008 |
| 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 | 253 | 2004 |
| 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 | 217 | 2011 |
| 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 | 217 | 2003 |
| 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 | 198 | 2005 |
| 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 | 196 | 2005 |
| 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 | 190 | 2004 |
| 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 | 183 | 2010 |
| Iron-containing enzymes: Versatile catalysts of hydroxylation reactions in nature SP De Visser, D Kumar Royal Society of Chemistry, 2011 | 168 | 2011 |
| 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 | 143 | 2004 |
| 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 | 129 | 2014 |
| 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 | 129 | 2014 |
| 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 | 127 | 2007 |
| 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 | 126 | 2015 |
| 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 | 125 | 2007 |