Local Electric Fields As a Natural Switch of Heme-Iron Protein Reactivity

Electric-Field Mediated Chemistry: Uncovering and Exploiting the Potential of (Oriented) Electric Fields to Exert Chemical Catalysis and Reaction Control

(2020) Sason Shaik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Look at the Electric Field in Ketosteroid Isomerase and its Variants

(2020) Matthew Raymond Hennefarth et al.   ACS Catalysis

Reduction Potentials of P450 Compounds I and II: Insight into the Thermodynamics of C–H Bond Activation

(2019) Kaustuv Mittra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge Density in Enzyme Active Site as a Descriptor of Electrostatic Preorganization

(2019) Jack Fuller et al.   Journal of Chemical Information and Modeling

Metal–Oxyl Species and Their Possible Roles in Chemical Oxidations

(2019) Yoshihiro Shimoyama et al.   INORGANIC CHEMISTRY

TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity

(2019) Thijs Stuyver et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Living with Oxygen

(2018) Harry B. Gray et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Nature and Reactivity of Ferryl Heme in Compounds I and II

(2018) Peter C. E. Moody et al.   ACCOUNTS OF CHEMICAL RESEARCH

Structure and reactivity/selectivity control by oriented-external electric fields

(2018) Sason Shaik et al.   CHEMICAL SOCIETY REVIEWS

Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity

(2018) Daniel Bím et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Heme and Nonheme High-Valent Iron and Manganese Oxo Cores in Biological and Abiological Oxidation Reactions

(2018) Mian Guo et al.   ACS Central Science

Electric Fields and Fast Protein Dynamics in Enzymes

(2017) Ioanna Zoi et al.   Journal of Physical Chemistry Letters

Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity

(2016) Sergio Augusto Venturinelli Jannuzzi et al.   INORGANIC CHEMISTRY

Beyond ferryl-mediated hydroxylation: 40 years of the rebound mechanism and C–H activation

(2016) Xiongyi Huang et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Spectroscopic Investigations of Catalase Compound II: Characterization of an Iron(IV) Hydroxide Intermediate in a Non-thiolate-Ligated Heme Enzyme

(2016) Timothy H. Yosca et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Activation of Dioxygen by Iron and Manganese Complexes: A Heme and Nonheme Perspective

(2016) Sumit Sahu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Oriented electric fields as future smart reagents in chemistry

(2016) Sason Shaik et al.   Nature Chemistry

Hole hopping through tyrosine/tryptophan chains protects proteins from oxidative damage

(2015) Harry B. Gray et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Heme Enzyme Structure and Function

(2014) Thomas L. Poulos   CHEMICAL REVIEWS

Extreme electric fields power catalysis in the active site of ketosteroid isomerase

(2014) Stephen D. Fried et al.   SCIENCE

Electron Flow through Metalloproteins

(2013) Jay R. Winkler et al.   CHEMICAL REVIEWS

Iron(IV)hydroxide pKa and the Role of Thiolate Ligation in C-H Bond Activation by Cytochrome P450

(2013) T. H. Yosca et al.   SCIENCE

Do spin state and spin density affect hydrogen atom transfer reactivity?

(2013) Caroline T. Saouma et al.   Chemical Science

Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

(2012) Wenzhen Lai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry

(2012) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding

(2012) Joshua P. Layfield et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalysis by dihydrofolate reductase and other enzymes arises from electrostatic preorganization, not conformational motions

(2011) A. J. Adamczyk et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications

(2010) Jeffrey J. Warren et al.   CHEMICAL REVIEWS

Enzymatic functionalization of carbon–hydrogen bonds

(2010) Jared C. Lewis et al.   CHEMICAL SOCIETY REVIEWS

Ketosteroid isomerase provides further support for the idea that enzymes work by electrostatic preorganization

(2010) S. C. L. Kamerlin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

The role of substrate in unmasking oxyl character in oxomanganese complexes: the key to selectivity?

(2008) W. M. C. Sameera et al.   DALTON TRANSACTIONS

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

(2008) David Balcells et al.   INORGANIC CHEMISTRY