Devesh Kumar

How does product isotope effect prove the operation of a two-state "rebound" mechanism in C-H hydroxylation by cytochrome P450?

Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons.

Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior?

Porphyrin traps its terminator! Concerted and stepwise porphyrin degradation mechanisms induced by heme-oxygenase and cytochrome p450.

Oxygen economy of cytochrome P450: what is the origin of the mixed functionality as a dehydrogenase-oxidase enzyme compared with its normal function?

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 products.

A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450.

One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes.

External electric field will control the selectivity of enzymatic-like bond activations.

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?

The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes.

Multistate reactivity in styrene epoxidation by compound I of cytochrome p450: mechanisms of products and side products formation.

Sulfoxidation mechanisms catalyzed by cytochrome P450 and horseradish peroxidase models: spin selection induced by the ligand.

Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450?

Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase.

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

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.

Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450.

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.

In silico design of a mutant of cytochrome P450 containing selenocysteine.

Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes.

Ferromagnetic bonding: high spin copper clusters (n+1)Cu(n); n = 2-14) devoid of electron pairs but possessing strong bonding.

New features in the catalytic cycle of cytochrome P450 during the formation of compound I from compound 0.

Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion.

On the identity and reactivity patterns of the "second oxidant" of the T252A mutant of cytochrome P450cam in the oxidation of 5-methylenenylcamphor.

Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions.

Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin.

Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity.

Singlet diradical character of an oxidized ruthenium trithiolate: electronic structure and reactivity.

Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states.

Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum.

Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles.

Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam).

A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes.

A tribute to Sason Shaik.

How is the reactivity of cytochrome P450cam affected by Thr252X mutation? A QM/MM study for X = serine, valine, alanine, glycine.

QM/MM study of the second proton transfer in the catalytic cycle of the D251N mutant of cytochrome P450cam.

Effect of porphyrin ligands on the regioselective dehydrogenation versus epoxidation of olefins by oxoiron(IV) mimics of cytochrome P450.

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations.

Electronic properties of pentacoordinated heme complexes in cytochrome P450 enzymes: search for an Fe(I) oxidation state.

Coupling and uncoupling mechanisms in the methoxythreonine mutant of cytochrome P450cam: a quantum mechanical/molecular mechanical study.

What factors influence the rate constant of substrate epoxidation by compound I of cytochrome P450 and analogous iron(IV)-oxo oxidants?

Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by prolyl-4-hydroxylase enzymes.

Water as biocatalyst in cytochrome P450.

Theoretical study on the mechanism of the oxygen activation process in cysteine dioxygenase enzymes.

Comparison of computational methods to model DNA minor groove binders.

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

Study of occupational stress among railway engine pilots.

Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation.

Nonheme ferric hydroperoxo intermediates are efficient oxidants of bromide oxidation.

Mechanism of S-oxygenation by a cysteine dioxygenase model complex.

Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes.

Axial and equatorial ligand effects on biomimetic cysteine dioxygenase model complexes.

Generation of a high-valent iron imido corrolazine complex and NR group transfer reactivity.

The serum C Peptide levels among the offsprings of the people with type 2 diabetes.

Rationalization of the barrier height for p-Z-styrene epoxidation by iron(IV)-oxo porphyrin cation radicals with variable axial ligands.

Inversion of enantioselectivity of a mononuclear non-heme iron(II)-dependent hydroxylase by tuning the interplay of metal-center geometry and protein structure.

Three-dimensional echocardiographic delineation of an acquired aorto-left atrial fistula complicating native aortic valve endocarditis - "advantage of three dimensions".

Genetic dissection of puberty in mice.

Synthesis and ligand non-innocence of thiolate-ligated (N4S) Iron(II) and nickel(II) bis(imino)pyridine complexes.

Mechanistic insight into halide oxidation by non-heme iron complexes. Haloperoxidase versus halogenase activity.

Comparison of the reactivity of nonheme iron(IV)-oxo versus iron(IV)-imido complexes: which is the better oxidant?

Quantum mechanics/molecular mechanics study on the oxygen binding and substrate hydroxylation step in AlkB repair enzymes.

Murine arcuate nucleus kisspeptin neurons communicate with GnRH neurons in utero.

Thioether-ligated iron(II) and iron(III)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.

Properties and reactivities of nonheme iron(IV)-oxo versus iron(V)-oxo: long-range electron transfer versus hydrogen atom abstraction.

Specialized subpopulations of kisspeptin neurons communicate with GnRH neurons in female mice.

Long-Range Electron Transfer Triggers Mechanistic Differences between Iron(IV)-Oxo and Iron(IV)-Imido Oxidants.