Enzymatic hydroxylation of an unactivated methylene C–H bond guided by molecular dynamics simulations

Cytochrome P450 Catalyzed Oxidative Hydroxylation of Achiral Organic Compounds with Simultaneous Creation of Two Chirality Centers in a Single CH Activation Step

(2014) Gheorghe-Doru Roiban et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controlling substrate specificity and product regio- and stereo-selectivities of P450 enzymes without mutagenesis

(2014) Vanja Polic et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Directing Group-Controlled Regioselectivity in an Enzymatic C–H Bond Oxygenation

(2014) Solymar Negretti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conformation-induced remote meta-C–H activation of amines

(2014) Ri-Yuan Tang et al.   NATURE

The role of distant mutations and allosteric regulation on LovD active site dynamics

(2014) Gonzalo Jiménez-Osés et al.   Nature Chemical Biology

Making Fe(BPBP)-catalyzed C–H and CC oxidations more affordable

(2014) Vital A. Yazerski et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

Substituent Effects on the Catalytic Activity of Bipyrrolidine-Based Iron Complexes

(2013) Giorgio Olivo et al.   JOURNAL OF ORGANIC CHEMISTRY

Catalyst-Controlled Aliphatic C–H Oxidations with a Predictive Model for Site-Selectivity

(2013) Paul E. Gormisky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Type II Ligands as Chemical Auxiliaries To Favor Enzymatic Transformations by P450 2E1

(2012) Amélie Ménard et al.   CHEMBIOCHEM

Achieving Regio- and Enantioselectivity of P450-Catalyzed Oxidative CH Activation of Small Functionalized Molecules by Structure-Guided Directed Evolution

(2012) Rubén Agudo et al.   CHEMBIOCHEM

Controlled Oxidation of Remote sp3 C–H Bonds in Artemisinin via P450 Catalysts with Fine-Tuned Regio- and Stereoselectivity

(2012) Kaidong Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Activation of remote meta-C–H bonds assisted by an end-on template

(2012) Dasheng Leow et al.   NATURE

Highly Efficient, Regioselective, and Stereospecific Oxidation of Aliphatic C–H Groups with H2O2, Catalyzed by Aminopyridine Manganese Complexes

(2012) Roman V. Ottenbacher et al.   ORGANIC LETTERS

Tuning P450 Enzymes as Oxidation Catalysts

(2012) Rudi Fasan   ACS Catalysis

If CH Bonds Could Talk: Selective CH Bond Oxidation

(2011) Timothy Newhouse et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cytochrome P450: taming a wild type enzyme

(2011) Sang Taek Jung et al.   CURRENT OPINION IN BIOTECHNOLOGY

Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle

(2011) Kiumars Shahrokh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

P450 Fingerprinting Method for Rapid Discovery of Terpene Hydroxylating P450 Catalysts with Diversified Regioselectivity

(2011) Kaidong Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Predictable Stereoselective and Chemoselective Hydroxylations and Epoxidations with P450 3A4

(2011) Aaron T. Larsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Regio- and stereoselectivity of P450-catalysed hydroxylation of steroids controlled by laboratory evolution

(2011) Sabrina Kille et al.   Nature Chemistry

Enzymatic functionalization of carbon–hydrogen bonds

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

Combined Effects on Selectivity in Fe-Catalyzed Methylene Oxidation

(2010) M. S. Chen et al.   SCIENCE

Strain Release in CH Bond Activation?

(2009) Ke Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Analysis of Transient and Catalytic Desosamine-binding Pockets in Cytochrome P-450 PikC fromStreptomyces venezuelae

(2009) Shengying Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Selective oxidation of carbolide C-H bonds by an engineered macrolide P450 mono-oxygenase

(2009) S. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Fe(PDP)-catalyzed aliphatic C–H oxidation: a slow addition protocol

(2008) Nicolaas A. Vermeulen et al.   TETRAHEDRON