Devesh Kumar

Publications

• Long-Range Electron Transfer Triggers Mechanistic Differences Between Iron(IV)-Oxo and Iron(IV)-Imido Oxidants
  Journal of the American Chemical Society. Dec, 2014  |   Pubmed ID: 25392052
• Specialized Subpopulations of Kisspeptin Neurons Communicate with GnRH Neurons in Female Mice
  Endocrinology. Oct, 2014  |   Pubmed ID: 25337655
• 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. Nov, 2014  |   Pubmed ID: 25231726
• 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). May, 2014  |   Pubmed ID: 24705907
• Murine Arcuate Nucleus Kisspeptin Neurons Communicate with GnRH Neurons in Utero
  The Journal of Neuroscience : the Official Journal of the Society for Neuroscience. Mar, 2014  |   Pubmed ID: 24599473
• Quantum Mechanics/molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes
  Chemistry (Weinheim an Der Bergstrasse, Germany). Jan, 2014  |   Pubmed ID: 24339041
• 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). Nov, 2013  |   Pubmed ID: 24222577
• Mechanistic Insight into Halide Oxidation by Non-heme Iron Complexes. Haloperoxidase Versus Halogenase Activity
  Chemical Communications (Cambridge, England). Dec, 2013  |   Pubmed ID: 24136302
• Synthesis and Ligand Non-innocence of Thiolate-ligated (N4S) Iron(II) and Nickel(II) Bis(imino)pyridine Complexes
  Inorganic Chemistry. Sep, 2013  |   Pubmed ID: 23992096
• Genetic Dissection of Puberty in Mice
  Experimental Physiology. Nov, 2013  |   Pubmed ID: 23955307
• 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.). Nov, 2013  |   Pubmed ID: 23931072
• 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). Sep, 2013  |   Pubmed ID: 23881738
• Rationalization of the Barrier Height for P-Z-styrene Epoxidation by Iron(IV)-oxo Porphyrin Cation Radicals with Variable Axial Ligands
  Inorganic Chemistry. Jul, 2013  |   Pubmed ID: 23822112
• The Serum C Peptide Levels Among the Offsprings of the People with Type 2 Diabetes
  Journal of Clinical and Diagnostic Research : JCDR. May, 2013  |   Pubmed ID: 23814721
• Generation of a High-valent Iron Imido Corrolazine Complex and NR Group Transfer Reactivity
  Inorganic Chemistry. Apr, 2013  |   Pubmed ID: 23527920
• Axial and Equatorial Ligand Effects on Biomimetic Cysteine Dioxygenase Model Complexes
  Organic & Biomolecular Chemistry. Jul, 2012  |   Pubmed ID: 22714822
• 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. Jan, 2012  |   Pubmed ID: 22132821
• Mechanism of S-oxygenation by a Cysteine Dioxygenase Model Complex
  The Journal of Physical Chemistry. A. Jan, 2012  |   Pubmed ID: 22091701
• Nonheme Ferric Hydroperoxo Intermediates Are Efficient Oxidants of Bromide Oxidation
  Chemical Communications (Cambridge, England). Oct, 2011  |   Pubmed ID: 21904759
• Oxidative Properties of a Nonheme Ni(II)(O2) Complex: Reactivity Patterns for C-H Activation, Aromatic Hydroxylation and Heteroatom Oxidation
  Chemical Communications (Cambridge, England). Oct, 2011  |   Pubmed ID: 21892444
• Study of Occupational Stress Among Railway Engine Pilots
  Indian Journal of Occupational and Environmental Medicine. Jan, 2011  |   Pubmed ID: 21808497
• Effect of the Axial Ligand on Substrate Sulfoxidation Mediated by Iron(IV)-oxo Porphyrin Cation Radical Oxidants
  Chemistry (Weinheim an Der Bergstrasse, Germany). May, 2011  |   Pubmed ID: 21469227
• Comparison of Computational Methods to Model DNA Minor Groove Binders
  Journal of Chemical Information and Modeling. Mar, 2011  |   Pubmed ID: 21375336
• Theoretical Study on the Mechanism of the Oxygen Activation Process in Cysteine Dioxygenase Enzymes
  Journal of the American Chemical Society. Mar, 2011  |   Pubmed ID: 21344861
• Water As Biocatalyst in Cytochrome P450
  Faraday Discussions. 2011  |   Pubmed ID: 21322494
• Steric Factors Override Thermodynamic Driving Force in Regioselectivity of Proline Hydroxylation by Prolyl-4-hydroxylase Enzymes
  The Journal of Physical Chemistry. A. Dec, 2010  |   Pubmed ID: 21114303
• 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. Jun, 2010  |   Pubmed ID: 20481499
• 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. Mar, 2010  |   Pubmed ID: 20225401
• P450 Enzymes: Their Structure, Reactivity, and Selectivity-modeled by QM/MM Calculations
  Chemical Reviews. Feb, 2010  |   Pubmed ID: 19813749
• Electronic Properties of Pentacoordinated Heme Complexes in Cytochrome P450 Enzymes: Search for an Fe(I) Oxidation State
  Physical Chemistry Chemical Physics : PCCP. Nov, 2009  |   Pubmed ID: 19865780
• 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. Oct, 2009  |   Pubmed ID: 19658379
• 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. Jul, 2009  |   Pubmed ID: 19537775
• 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. Apr, 2009  |   Pubmed ID: 19281168
• A Tribute to Sason Shaik
  The Journal of Physical Chemistry. A. Dec, 2008  |   Pubmed ID: 19072248
• 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. Aug, 2008  |   Pubmed ID: 18616242
• Multireference Ab Initio Quantum Mechanics/molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450(cam)
  The Journal of Physical Chemistry. A. Dec, 2008  |   Pubmed ID: 18543897
• 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. Jul, 2007  |   Pubmed ID: 17559261
• Reactivity Patterns of Cytochrome P450 Enzymes: Multifunctionality of the Active Species, and the Two States-two Oxidants Conundrum
  Natural Product Reports. Jun, 2007  |   Pubmed ID: 17534529
• Reactivity of High-valent Iron-oxo Species in Enzymes and Synthetic Reagents: a Tale of Many States
  Accounts of Chemical Research. Jul, 2007  |   Pubmed ID: 17488054
• Singlet Diradical Character of an Oxidized Ruthenium Trithiolate: Electronic Structure and Reactivity
  Angewandte Chemie (International Ed. in English). 2007  |   Pubmed ID: 17450515
• Formation of the Active Species of Cytochrome P450 by Using Iodosylbenzene: a Case for Spin-selective Reactivity
  Chemistry (Weinheim an Der Bergstrasse, Germany). 2007  |   Pubmed ID: 17367100
• Proton-shuffle Mechanism of O-O Activation for Formation of a High-valent Oxo-iron Species of Bleomycin
  Journal of the American Chemical Society. Dec, 2006  |   Pubmed ID: 17165768
• Characterization of Manganese(V)-oxo Polyoxometalate Intermediates and Their Properties in Oxygen-transfer Reactions
  Journal of the American Chemical Society. Dec, 2006  |   Pubmed ID: 17132012
• 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. Dec, 2006  |   Pubmed ID: 17084458
• Catalysts for Monooxygenations Made from Polyoxometalate: an Iron(V)-oxo Derivative of the Lindqvist Anion
  Inorganic Chemistry. Oct, 2006  |   Pubmed ID: 17029376
• 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. Jul, 2006  |   Pubmed ID: 16821835
• Two-state Reactivity in Alkane Hydroxylation by Non-heme Iron-oxo Complexes
  Journal of the American Chemical Society. Jul, 2006  |   Pubmed ID: 16802826
• In Silico Design of a Mutant of Cytochrome P450 Containing Selenocysteine
  Journal of the American Chemical Society. Mar, 2006  |   Pubmed ID: 16492051
• 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. Jan, 2006  |   Pubmed ID: 16402834
• 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. Jan, 2006  |   Pubmed ID: 16402810
• New Features in the Catalytic Cycle of Cytochrome P450 During the Formation of Compound I from Compound 0
  The Journal of Physical Chemistry. B. Oct, 2005  |   Pubmed ID: 16853579
• 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. Dec, 2005  |   Pubmed ID: 16351100
• Two States and Two More in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450
  Journal of the American Chemical Society. Sep, 2005  |   Pubmed ID: 16159296
• Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
  Chemical Reviews. Jun, 2005  |   Pubmed ID: 15941215
• 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. Jun, 2005  |   Pubmed ID: 15926850
• Theoretical Investigation of C--H Hydroxylation by (N4Py)Fe(IV)=O(2+): an Oxidant More Powerful Than P450?
  Journal of the American Chemical Society. Jun, 2005  |   Pubmed ID: 15926822
• Sulfoxidation Mechanisms Catalyzed by Cytochrome P450 and Horseradish Peroxidase Models: Spin Selection Induced by the Ligand
  Biochemistry. Jun, 2005  |   Pubmed ID: 15924434
• Multistate Reactivity in Styrene Epoxidation by Compound I of Cytochrome P450: Mechanisms of Products and Side Products Formation
  Chemistry (Weinheim an Der Bergstrasse, Germany). Apr, 2005  |   Pubmed ID: 15744771
• 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. Mar, 2005  |   Pubmed ID: 15723206
• 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). Oct, 2004  |   Pubmed ID: 15495193
• External Electric Field Will Control the Selectivity of Enzymatic-like Bond Activations
  Journal of the American Chemical Society. Sep, 2004  |   Pubmed ID: 15366922
• 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. Sep, 2004  |   Pubmed ID: 15365903
• A Predictive Pattern of Computed Barriers for C-h Hydroxylation by Compound I of Cytochrome P450
  Journal of the American Chemical Society. Jul, 2004  |   Pubmed ID: 15237977
• 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
  Journal of Inorganic Biochemistry. Jul, 2004  |   Pubmed ID: 15219984
• 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. Apr, 2004  |   Pubmed ID: 15099082
• Porphyrin Traps Its Terminator! Concerted and Stepwise Porphyrin Degradation Mechanisms Induced by Heme-oxygenase and Cytochrome P450
  Angewandte Chemie (International Ed. in English). Feb, 2004  |   Pubmed ID: 14983454
• 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. Feb, 2004  |   Pubmed ID: 14871124
• Active Species of Horseradish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons
  Journal of the American Chemical Society. Dec, 2003  |   Pubmed ID: 14677968
• 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. Oct, 2003  |   Pubmed ID: 14570465