Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron-Oxo Species

Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ

(2022) Shalini Yadav et al.   Journal of Chemical Information and Modeling

Epoxidation and Late-Stage C–H Functionalization by P450 TamI Are Mediated by Variant Heme-Iron Oxidizing Species

(2022) Rosa V. Espinoza et al.   ACS Catalysis

Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme

(2021) Tom Coleman et al.   ACS Catalysis

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

(2021) Daniel Bím et al.   ACS Catalysis

Direct Dynamics Trajectories Reveal Nonstatistical Coordination Intermediates and Demonstrate that σ and π-Coordination Are Not Required for Rhenium(I)-Mediated Ethylene C–H Activation

(2021) Bo Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Unexplored Importance of Fleeting Chiral Intermediates in Enzyme-Catalyzed Reactions

(2021) Manfred T. Reetz et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of a self‐sufficient cytochrome P450 monooxygenase from Cupriavidus pinatubonensis JMP134 involved in 2‐hydroxyphenylacetic acid catabolism, via homogentisate pathway

(2021) Raúl A. Donoso et al.   Microbial Biotechnology

Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

(2021) Daniel H. Ess   ACCOUNTS OF CHEMICAL RESEARCH

Local Charge Distributions, Electric Dipole Moments, and Local Electric Fields Influence Reactivity Patterns and Guide Regioselectivities in α-Ketoglutarate-Dependent Non-heme Iron Dioxygenases

(2021) Sam P. de Visser et al.   ACCOUNTS OF CHEMICAL RESEARCH

Entropic Path Sampling: Computational Protocol to Evaluate Entropic Profile along a Reaction Path

(2021) Zhi-Xin Qin et al.   Journal of Physical Chemistry Letters

Confinement as a Unifying Element in Selective Catalysis

(2020) Benjamin Mitschke et al.   Chem

Bond Memory in Dynamically Determined Stereoselectivity

(2019) Vladislav A. Roytman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2018) Sason Shaik et al.   CHEMICAL SOCIETY REVIEWS

The Dynamics of Chemical Reactions: Atomistic Visualizations of Organic Reactions, and Homage to van ’t Hoff

(2018) Zhongyue Yang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Oxidative Rearrangement Mechanism of Pentalenolactone F Catalyzed by Cytochrome P450 CYP161C2 (PntM)

(2018) Xiya Wang et al.   INORGANIC CHEMISTRY

Cyclopropanations via Heme Carbenes: Basic Mechanism and Effects of Carbene Substituent, Protein Axial Ligand, and Porphyrin Substitution

(2018) Yang Wei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Labelling and determination of the energy in reactive intermediates in solution enabled by energy-dependent reaction selectivity

(2018) Hiroaki Kurouchi et al.   Nature Chemistry

Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

(2018) Zhongyue Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Post-transition state bifurcations gain momentum – current state of the field

(2017) Stephanie R. Hare et al.   PURE AND APPLIED CHEMISTRY

Anti-Markovnikov alkene oxidation by metal-oxo–mediated enzyme catalysis

(2017) Stephan C. Hammer et al.   SCIENCE

Organocatalytic Enantioselective Vinylogous Pinacol Rearrangement Enabled by Chiral Ion Pairing

(2016) Hua Wu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controlling Selectivity by Controlling Energy Partitioning in a Thermal Reaction in Solution

(2016) Hiroaki Kurouchi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dynamics and the Regiochemistry of Nitration of Toluene

(2016) Yexenia Nieves-Quinones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism

(2016) Lian Duan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Controlling Selectivity by Controlling the Path of Trajectories

(2015) Bibaswan Biswas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium-Catalyzed anti-Markovnikov Oxidation of Terminal Alkenes

(2014) Jia Jia Dong et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unusually Broad Substrate Profile of Self-Sufficient Cytochrome P450 Monooxygenase CYP116B4 fromLabrenzia aggregata

(2014) Yue-Cai Yin et al.   CHEMBIOCHEM

Oxidations catalyzed by fungal peroxygenases

(2014) Martin Hofrichter et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Biosynthetic consequences of multiple sequential post-transition-state bifurcations

(2014) Young Joo Hong et al.   Nature Chemistry

Practical and General Palladium-Catalyzed Synthesis of Ketones from Internal Olefins

(2013) Bill Morandi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Asymmetric Epoxidation with H2O2 by Manipulating the Electronic Properties of Non-heme Iron Catalysts

(2013) Olaf Cussó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Selective Synthesis

(2012) Jessada Mahatthananchai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Gold-Catalysed Oxyarylation of Styrenes and Mono- andgem-Disubstituted Olefins Facilitated by an Iodine(III) Oxidant

(2012) Liam T. Ball et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Moderately Efficient Enzyme: Evolutionary and Physicochemical Trends Shaping Enzyme Parameters

(2011) Arren Bar-Even et al.   BIOCHEMISTRY

Competition between Reaction and Intramolecular Energy Redistribution in Solution: Observation and Nature of Nonstatistical Dynamics in the Ozonolysis of Vinyl Ethers

(2011) Larisa Mae M. Quijano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chiral Brønsted Acid Catalyzed Pinacol Rearrangement

(2010) Tao Liang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

External Electric Field Can Control the Catalytic Cycle of Cytochrome P450cam: A QM/MM Study

(2010) Wenzhen Lai et al.   Journal of Physical Chemistry Letters

Metalloporphyrin-based oxidation systems: from biomimetic reactions to application in organic synthesis

(2009) Chi-Ming Che et al.   CHEMICAL COMMUNICATIONS

A potential energy surface bifurcation in terpene biosynthesis

(2009) Young J. Hong et al.   Nature Chemistry

Bifurcations on Potential Energy Surfaces of Organic Reactions

(2008) Daniel H. Ess et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION