Publications of D. Kumar

Kumar, D.; Altun, A.; Shaik, S.; Thiel, W. Water as Biocatalyst in Cytochrome P450. Faraday Discussions 2011, 148, 373–383.

Kumar, D.; Thiel, W.; de Visser, S. P. Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes. Journal of the American Chemical Society 2011, 133, 3869–3882.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. Coupling and Uncoupling Mechanisms in the Methoxythreonine Mutant of Cytochrome P450cam: A Quantum Mechanical/Molecular Mechanical Study. Journal of Biological Inorganic Chemistry 2010, 15, 361–372.

Shaik, S.; Cohen, S.; Wang, Y.; Chen, H.; Kumar, D.; Thiel, W. P450 Enzymes: Their Structure, Reactivity, and Selectivity-Modeled by QM/MM Calculations. Chemical Reviews 2010, 110, 949–1017.

Altarsha, M.; Benighaus, T.; Kumar, D.; Thiel, W. How is the Reactivity of Cytochrome P450cam Affected by Thr252X Mutation? A QM/MM Study for X = Serine, Valine, Alanine, Glycine. Journal of the American Chemical Society 2009, 131, 4755–4763.

Altarsha, M.; Wang, D.; Benighaus, T.; Kumar, D.; Thiel, W. QM/MM Study of the Second Proton Transfer in the Catalytic Cycle of the D251N Mutant of Cytochrome P450cam. Journal of Physical Chemistry B 2009, 113, 9577–9588.

Altun, A.; Kumar, D.; Neese, F.; Thiel, W. Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_Cam. The Journal of Physical Chemistry A 2008, 112, 12904–12910.

Hirao, H.; Kumar, D.; Thiel, W.; Shaik, S. Two States and Two more in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450. Journal of the American Chemical Society 2005, 127, 13007–13018.

Kumar, D.; Hirao, H.; de Visser, S. P.; Zheng, J.; Wang, D.; Thiel, W.; Shaik, S. New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0. Journal of Physical Chemistry B 2005, 109, 19946–19951.

Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W. Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes. Chemical Reviews 2005, 105, 2279–2328.

de Visser, S. P.; Shaik, S.; Sharma, P. K.; Kumar, D.; Thiel, W. Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons. Journal of the American Chemical Society 2003, 125, 15779–15788.