C–N Bond Forming Radical Rebound Is the Enantioselectivity-Determining Step in P411-Catalyzed Enantioselective C(sp3)–H Amination: A Combined Computational and Experimental Investigation

Origins of Catalyst-Controlled Selectivity in Ag-Catalyzed Regiodivergent C–H Amination

(2022) Yue Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Navigating the Unnatural Reaction Space: Directed Evolution of Heme Proteins for Selective Carbene and Nitrene Transfer

(2021) Yang Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Enantioselective C–H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands

(2021) Yuyang Dong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin and Control of Chemoselectivity in Cytochrome c Catalyzed Carbene Transfer into Si–H and N–H bonds

(2021) Marc Garcia-Borràs et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Access to Spirolactams via Nitrenoid Transfer Enabled by Enhanced Noncovalent Interactions

(2021) Euijae Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineered and Artificial Metalloenzymes for Selective C–H Functionalization

(2021) Xinkun Ren et al.   Current Opinion in Green and Sustainable Chemistry

Biocatalytic, Intermolecular C‐H Bond Functionalization for the Synthesis of Enantioenriched Amides

(2021) Soumitra Athavale et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origin of Site Selectivity in Toluene Hydroxylation by Cytochrome P450 Enzymes

(2021) Xuan Wu et al.   JOURNAL OF ORGANIC CHEMISTRY

An Enzymatic Platform for Primary Amination of 1-Aryl-2-alkyl Alkynes

(2021) Zhen Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of Water and Enzyme on the Post-Transition State Bifurcation of NgnD-Catalyzed Ambimodal [6+4]/[4+2] Cycloaddition

(2021) Xin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Study of Iron Porphyrin Nitrene: Formation Mechanism, Electronic Nature, and Intermolecular C–H Amination

(2020) Xinyi Li et al.   INORGANIC CHEMISTRY

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient C-H amination catalysis using nickel-dipyrrin complexes

(2020) Yuyang Dong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism-Guided Design and Discovery of Efficient Cytochrome P450-Derived C–H Amination Biocatalysts

(2020) Viktoria Steck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic Primary Amination of Benzylic and Allylic C(sp3)–H Bonds

(2020) Zhi-Jun Jia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of Engineered Iron-haem Enzyme in Reactivity and Stereoselectivity of Intermolecular Benzylic C–H Bond Amination

(2020) Juping Wang et al.   ACS Catalysis

Silver-Catalyzed Enantioselective Propargylic C–H Bond Amination through Rational Ligand Design

(2020) Minsoo Ju et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioconvergent Amination of Racemic Tertiary C–H Bonds

(2020) Kai Lang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts

(2019) Kersti Caddell Haatveit et al.   Frontiers in Chemistry

Noble−Metal Substitution in Hemoproteins: An Emerging Strategy for Abiological Catalysis

(2019) Sean N. Natoli et al.   ACCOUNTS OF CHEMICAL RESEARCH

Iridium-Catalyzed Enantioselective C(sp3)–H Amidation Controlled by Attractive Noncovalent Interactions

(2019) Hao Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of proximal ligand substitutions on the carbene and nitrene transferase activity of myoglobin

(2019) Eric J. Moore et al.   TETRAHEDRON

Asymmetric Induction and Enantiodivergence in Catalytic Radical C–H Amination via Enantiodifferentiative H-Atom Abstraction and Stereoretentive Radical Substitution

(2019) Kai Lang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic Pictet–Spengler Reaction: Computational Study of the Mechanism and Enantioselectivity of Norcoclaurine Synthase

(2019) Xiang Sheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective Radical Construction of 5-Membered Cyclic Sulfonamides by Metalloradical C–H Amination

(2019) Yang Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An enzymatic platform for the asymmetric amination of primary, secondary and tertiary C(sp3)–H bonds

(2019) Yang Yang et al.   Nature Chemistry

Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

(2018) Peng Lian et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Directed Evolution Mimics Allosteric Activation by Stepwise Tuning of the Conformational Ensemble

(2018) Andrew R. Buller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Selective formation of γ-lactams via C–H amidation enabled by tailored iridium catalysts

(2018) Seung Youn Hong et al.   SCIENCE

Enantioselective C(sp3)‒H bond activation by chiral transition metal catalysts

(2018) Tyler G. Saint-Denis et al.   SCIENCE

Catalytic Radical Process for Enantioselective Amination of C(sp3 )−H Bonds

(2018) Chaoqun Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

3d Transition Metals for C–H Activation

(2018) Parthasarathy Gandeepan et al.   CHEMICAL REVIEWS

Alternate Heme Ligation Steers Activity and Selectivity in Engineered Cytochrome P450-Catalyzed Carbene-Transfer Reactions

(2018) Kai Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic C H functionalizations for natural product synthesis

(2018) Fuzhuo Li et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Selective C H bond functionalization with engineered heme proteins: new tools to generate complexity

(2018) Ruijie K Zhang et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions

(2017) Fahmi Himo   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemoselective, Enzymatic C–H Bond Amination Catalyzed by a Cytochrome P450 Containing an Ir(Me)-PIX Cofactor

(2017) Paweł Dydio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enantioselective, intermolecular benzylic C–H amination catalysed by an engineered iron-haem enzyme

(2017) Christopher K. Prier et al.   Nature Chemistry

Flexibility and Design: Conformational Heterogeneity along the Evolutionary Trajectory of a Redesigned Ubiquitin

(2017) Justin T. Biel et al.   STRUCTURE

MCPB.py: A Python Based Metal Center Parameter Builder

(2016) Pengfei Li et al.   Journal of Chemical Information and Modeling

The role of protein dynamics in the evolution of new enzyme function

(2016) Eleanor Campbell et al.   Nature Chemical Biology

Undirected, Homogeneous C–H Bond Functionalization: Challenges and Opportunities

(2016) John F. Hartwig et al.   ACS Central Science

The ONIOM Method and Its Applications

(2015) Lung Wa Chung et al.   CHEMICAL REVIEWS

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Interplay of Experiment and Theory in Elucidating Mechanisms of Oxidation Reactions by a Nonheme RuIVO Complex

(2015) Sunder N. Dhuri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enzymatic C(sp3)-H Amination: P450-Catalyzed Conversion of Carbonazidates into Oxazolidinones

(2015) Ritesh Singh et al.   ACS Catalysis

Averaging Techniques for Reaction Barriers in QM/MM Simulations

(2014) April M. Cooper et al.   CHEMPHYSCHEM

Enzyme-Controlled Nitrogen-Atom Transfer Enables Regiodivergent C–H Amination

(2014) Todd K. Hyster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unraveling How Enzymes Can Use Bulky Residues To Drive Site-Selective C–H Activation: The Case of Mammalian Lipoxygenases Catalyzing Arachidonic Acid Oxidation

(2014) Patricia Saura et al.   ACS Catalysis

P450-Catalyzed Intramolecular sp3 C–H Amination with Arylsulfonyl Azide Substrates

(2014) Ritesh Singh et al.   ACS Catalysis

Enantioselective Intramolecular CH Amination Catalyzed by Engineered Cytochrome P450 Enzymes In Vitro and In Vivo

(2013) John A. McIntosh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

(2013) Romelia Salomon-Ferrer et al.   Journal of Chemical Theory and Computation

Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9

(2013) Richard Lonsdale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complex N-Heterocycle Synthesis via Iron-Catalyzed, Direct C-H Bond Amination

(2013) E. T. Hennessy et al.   SCIENCE

Metal-Catalyzed Nitrogen-Atom Transfer Methods for the Oxidation of Aliphatic C–H Bonds

(2012) Jennifer L. Roizen et al.   ACCOUNTS OF CHEMICAL RESEARCH

C–H functionalization logic in total synthesis

(2011) Will R. Gutekunst et al.   CHEMICAL SOCIETY REVIEWS

Selective functionalisation of saturated C–H bonds with metalloporphyrin catalysts

(2011) Chi-Ming Che et al.   CHEMICAL SOCIETY REVIEWS

The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations

(2011) Judith B. Rommel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs

(2010) Sason Shaik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Selective Intramolecular CH Amination through the Metalloradical Activation of Azides: Synthesis of 1,3-Diamines under Neutral and Nonoxidative Conditions

(2010) Hongjian Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enzymatic functionalization of carbon–hydrogen bonds

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

Catalytic C–H functionalization by metalloporphyrins: recent developments and future directions

(2010) Hongjian Lu et al.   CHEMICAL SOCIETY REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ring Strain Energy in the Cyclooctyl System. The Effect of Strain Energy on [3 + 2] Cycloaddition Reactions with Azides

(2009) Robert D. Bach   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Hierarchy of Homodesmotic Reactions for Thermochemistry

(2009) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2008) Sason Shaik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic C–H functionalization by metal carbenoid and nitrenoid insertion

(2008) Huw M. L. Davies et al.   NATURE