Devesh Kumar

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JoVE Journal Publications

ArticleTotal : 1	Year
Publication title Cited by 5	2014

Other Publications

Article	Year
How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450? Journal of the American Chemical Society\| PubMed ID: 14570465	2003
Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons. Journal of the American Chemical Society\| PubMed ID: 14677968	2003
Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior? Journal of the American Chemical Society\| PubMed ID: 14871124	2004
Porphyrin traps its terminator! Concerted and stepwise porphyrin degradation mechanisms induced by heme-oxygenase and cytochrome p450. Angewandte Chemie (International ed. in English)\| PubMed ID: 14983454	2004
Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase-oxidase enzyme compared with its normal function? Journal of the American Chemical Society\| PubMed ID: 15099082	2004
How do aldehyde side products occur during alkene epoxidation by cytochrome P450? Theory reveals a state-specific multi-state scenario where the high-spin component leads to all side product... Journal of inorganic biochemistry\| PubMed ID: 15219984	2004
A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450. Journal of the American Chemical Society\| PubMed ID: 15237977	2004
One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry\| PubMed ID: 15365903	2004
External electric field will control the selectivity of enzymatic-like bond activations. Journal of the American Chemical Society\| PubMed ID: 15366922	2004
Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes? Angewandte Chemie (International ed. in English)\| PubMed ID: 15495193	2004
The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry\| PubMed ID: 15723206	2005
Multistate reactivity in styrene epoxidation by compound I of cytochrome p450: mechanisms of products and side products formation. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 15744771	2005
Sulfoxidation mechanisms catalyzed by cytochrome P450 and horseradish peroxidase models: spin selection induced by the ligand. Biochemistry\| PubMed ID: 15924434	2005
Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450? Journal of the American Chemical Society\| PubMed ID: 15926822	2005
Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase. Journal of the American Chemical Society\| PubMed ID: 15926850	2005
Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical reviews\| PubMed ID: 15941215	2005
Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. Journal of the American Chemical Society\| PubMed ID: 16159296	2005
The high-valent iron-oxo species of polyoxometalate, if it can be made, will be a highly potent catalyst for C-H hydroxylation and double-bond epoxidation. Journal of the American Chemical Society\| PubMed ID: 16351100	2005
Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450. Journal of the American Chemical Society\| PubMed ID: 16402810	2006
Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate. Journal of the American Chemical Society\| PubMed ID: 16402834	2006
In silico design of a mutant of cytochrome P450 containing selenocysteine. Journal of the American Chemical Society\| PubMed ID: 16492051	2006
Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes. Journal of the American Chemical Society\| PubMed ID: 16802826	2006
Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bonding. The journal of physical chemistry. A\| PubMed ID: 16821835	2006
New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0. The journal of physical chemistry. B\| PubMed ID: 16853579	2005
Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion. Inorganic chemistry\| PubMed ID: 17029376	2006
On the identity and reactivity patterns of the "second oxidant" of the T252A mutant of cytochrome P450cam in the oxidation of 5-methylenenylcamphor. Journal of inorganic biochemistry\| PubMed ID: 17084458	2006
Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions. Journal of the American Chemical Society\| PubMed ID: 17132012	2006
Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin. Journal of the American Chemical Society\| PubMed ID: 17165768	2006
Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 17367100	2007
Singlet diradical character of an oxidized ruthenium trithiolate: electronic structure and reactivity. Angewandte Chemie (International ed. in English)\| PubMed ID: 17450515	2007
Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states. Accounts of chemical research\| PubMed ID: 17488054	2007
Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum. Natural product reports\| PubMed ID: 17534529	2007
Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles. The journal of physical chemistry. B\| PubMed ID: 17559261	2007
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam). The journal of physical chemistry. A\| PubMed ID: 18543897	2008
A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes. Journal of the American Chemical Society\| PubMed ID: 18616242	2008
A tribute to Sason Shaik. The journal of physical chemistry. A\| PubMed ID: 19072248	2008
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\| PubMed ID: 19281168	2009
QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam. The journal of physical chemistry. B\| PubMed ID: 19537775	2009
Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450. The journal of physical chemistry. A\| PubMed ID: 19658379	2009
P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chemical reviews\| PubMed ID: 19813749	2010
Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(I) oxidation state. Physical chemistry chemical physics : PCCP\| PubMed ID: 19865780	2009
Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry\| PubMed ID: 20225401	2010
What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron(IV)-oxo oxidants? Journal of the American Chemical Society\| PubMed ID: 20481499	2010
Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes. The journal of physical chemistry. A\| PubMed ID: 21114303	2010
Water as biocatalyst in cytochrome P450. Faraday discussions\| PubMed ID: 21322494	2011
Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes. Journal of the American Chemical Society\| PubMed ID: 21344861	2011
Comparison of computational methods to model DNA minor groove binders. Journal of chemical information and modeling\| PubMed ID: 21375336	2011
Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 21469227	2011
Study of occupational stress among railway engine pilots. Indian journal of occupational and environmental medicine\| PubMed ID: 21808497	2011
Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation. Chemical communications (Cambridge, England)\| PubMed ID: 21892444	2011
Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation. Chemical communications (Cambridge, England)\| PubMed ID: 21904759	2011
Mechanism of S-oxygenation by a cysteine dioxygenase model complex. The journal of physical chemistry. A\| PubMed ID: 22091701	2012
Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes. The journal of physical chemistry. B\| PubMed ID: 22132821	2012
Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes. Organic & biomolecular chemistry\| PubMed ID: 22714822	2012
Generation of a high-valent iron imido corrolazine complex and NR group transfer reactivity. Inorganic chemistry\| PubMed ID: 23527920	2013
The serum C Peptide levels among the offsprings of the people with type 2 diabetes. Journal of clinical and diagnostic research : JCDR\| PubMed ID: 23814721	2013
Rationalization of the barrier height for p-Z-styrene epoxidation by iron(IV)-oxo porphyrin cation radicals with variable axial ligands. Inorganic chemistry\| PubMed ID: 23822112	2013
Inversion of enantioselectivity of a mononuclear non-heme iron(II)-dependent hydroxylase by tuning the interplay of metal-center geometry and protein structure. Angewandte Chemie (International ed. in English)\| PubMed ID: 23881738	2013
Three-dimensional echocardiographic delineation of an acquired aorto-left atrial fistula complicating native aortic valve endocarditis - "advantage of three dimensions". Echocardiography (Mount Kisco, N.Y.)\| PubMed ID: 23931072	2013
Genetic dissection of puberty in mice. Experimental physiology\| PubMed ID: 23955307	2013
Synthesis and ligand non-innocence of thiolate-ligated (N4S) Iron(II) and nickel(II) bis(imino)pyridine complexes. Inorganic chemistry\| PubMed ID: 23992096	2013
Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity. Chemical communications (Cambridge, England)\| PubMed ID: 24136302	2013
Comparison of the reactivity of nonheme iron(IV)-oxo versus iron(IV)-imido complexes: which is the better oxidant? Angewandte Chemie (International ed. in English)\| PubMed ID: 24222577	2013
Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes. Chemistry (Weinheim an der Bergstrasse, Germany)\| PubMed ID: 24339041	2014
Murine arcuate nucleus kisspeptin neurons communicate with GnRH neurons in utero. The Journal of neuroscience : the official journal of the Society for Neuroscience\| PubMed ID: 24599473	2014
Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere. Dalton transactions (Cambridge, England : 2003)\| PubMed ID: 24705907	2014
Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction. Physical chemistry chemical physics : PCCP\| PubMed ID: 25231726	2014
Specialized subpopulations of kisspeptin neurons communicate with GnRH neurons in female mice. Endocrinology\| PubMed ID: 25337655	2014
Long-Range Electron Transfer Triggers Mechanistic Differences between Iron(IV)-Oxo and Iron(IV)-Imido Oxidants. Journal of the American Chemical Society\| PubMed ID: 25392052	2014