Devesh Kumar

Overview

Best Publications

• P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

  Sason Shaik;Shimrit Cohen;Yong Wang;Hui Chen

  1396
  Citations

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

  Sason Shaik;Devesh Kumar;Samuël P. de Visser;and Ahmet Altun

  1372
  Citations

• Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States

  Sason Shaik;Hajime Hirao;Devesh Kumar;Devesh Kumar

  581
  Citations

• Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes

  Hajime Hirao;Devesh Kumar;Lawrence Que;Sason Shaik

  409
  Citations

• External Electric Field Will Control the Selectivity of Enzymatic-Like Bond Activations

  Sason Shaik;Sam P. De Visser;Devesh Kumar

  335
  Citations

• A Valence Bond Modeling of Trends in Hydrogen Abstraction Barriers and Transition States of Hydroxylation Reactions Catalyzed by Cytochrome P450 Enzymes

  Sason Shaik;Devesh Kumar;Sam P. de Visser

  278
  Citations

• A predictive pattern of computed barriers for C-H hydroxylation by compound I of cytochrome P450

  Sam P. De Visser;Devesh Kumar;Shimrit Cohen;Ronen Shacham

  262
  Citations

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

  Devesh Kumar;Devesh Kumar;Walter Thiel;Sam P. de Visser

  222
  Citations

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

  S. P. de Visser;S. Shaik;P. K. Sharma;D. Kumar

  216
  Citations

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

  Devesh Kumar;Hajime Hirao;Lawrence Que;Sason Shaik

  205
  Citations

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

  Hajime Hirao;Devesh Kumar;Walter Thiel;Sason Shaik

  195
  Citations

• Radical Clock Substrates, Their C−H Hydroxylation Mechanism by Cytochrome P450, and Other Reactivity Patterns: What Does Theory Reveal about the Clocks' Behavior?

  Devesh Kumar;Samuël P de Visser;Pankaz K Sharma;Shimrit Cohen

  187
  Citations

• What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants?

  Devesh Kumar;Baharan Karamzadeh;G. Narahari Sastry;Sam P. de Visser

  187
  Citations

• Iron-containing enzymes : versatile catalysts of hydroxylation reactions in nature

  Samuel P de Visser;Devesh Kumar

  185
  Citations

• The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C-H Hydroxylation by Cytochrome P450

  Sason Shaik;Shimrit Cohen;Samuël P. de Visser;Pankaz K. Sharma

  161
  Citations

• Theoretical Study of N-Demethylation of Substituted N,N-Dimethylanilines by Cytochrome P450: The Mechanistic Significance of Kinetic Isotope Effect Profiles

  Yong Wang;Devesh Kumar;Chuanlu Yang;Keli Han

  139
  Citations

• Quantum Mechanics/Molecular Mechanics Study on the Oxygen Binding and Substrate Hydroxylation Step in AlkB Repair Enzymes

  Matthew G. Quesne;Reza Latifi;Reza Latifi;Luis E. Gonzalez‐Ovalle;Devesh Kumar

  139
  Citations

• Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?

  Li Ji;Abayomi S. Faponle;Matthew G. Quesne;Mala A. Sainna

  136
  Citations

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

  Sason Shaik;Hajime Hirao;Devesh Kumar

  130
  Citations

• Multistate Reactivity in Styrene Epoxidation by Compound I of Cytochrome P450: Mechanisms of Products and Side Products Formation

  Devesh Kumar;Sam P. de Visser;Sason Shaik

  126
  Citations

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

  Devesh Kumar;Samuël P. De Visser;Sason Shaik

  122
  Citations