Publikationen von D. Kumar

Zeitschriftenartikel (11)

2011
Zeitschriftenartikel
Kumar, D.; Altun, A.; Shaik, S.; Thiel, W.: Water as biocatalyst in cytochrome P450. Faraday Discussions 148, S. 373 - 383 (2011)
Zeitschriftenartikel
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 133, S. 3869 - 3882 (2011)
2010
Zeitschriftenartikel
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 15, S. 361 - 372 (2010)
Zeitschriftenartikel
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 110, S. 949 - 1017 (2010)
2009
Zeitschriftenartikel
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 131, S. 4755 - 4763 (2009)
Zeitschriftenartikel
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 113, S. 9577 - 9588 (2009)
2008
Zeitschriftenartikel
Altun, A.; Kumar, D.; Neese, F.; Thiel, W.: Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam. The Journal of Physical Chemistry A 112 (50), S. 12904 - 12910 (2008)
2005
Zeitschriftenartikel
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 127 (37), S. 13007 - 13018 (2005)
Zeitschriftenartikel
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 109 (42), S. 19946 - 19951 (2005)
Zeitschriftenartikel
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 105 (6), S. 2279 - 2328 (2005)
2003
Zeitschriftenartikel
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 125 (51), S. 15779 - 15788 (2003)
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