How do perfluorinated alkanoic acids elicit cytochrome P450 to catalyze methane hydroxylation? An MD and QM/MM study

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

A practical guide to modelling enzyme-catalysed reactions

(2012) Richard Lonsdale et al.   CHEMICAL SOCIETY REVIEWS

A Single-Site Mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study

(2012) Dandamudi Usharani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Use of Perfluorocarboxylic Acids To Trick Cytochrome P450BM3 into Initiating the Hydroxylation of Gaseous Alkanes

(2011) Norifumi Kawakami et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tuning a P450 Enzyme for Methane Oxidation

(2011) Felipe E. Zilly et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chemistry with Methane: Concepts Rather than Recipes

(2011) Helmut Schwarz   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Does Compound I Vary Significantly between Isoforms of Cytochrome P450?

(2011) Richard Lonsdale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Directive of the Protein: How Does Cytochrome P450 Select the Mechanism of Dopamine Formation?

(2011) Patric Schyman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450

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

Water as biocatalyst in cytochrome P450

(2010) Devesh Kumar et al.   FARADAY DISCUSSIONS

QM/MM Studies of Xanthine Oxidase: Variations of Cofactor, Substrate, and Active-Site Glu802

(2010) Sebastian Metz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Brain Chemistry: How Does P450 Catalyze the O-Demethylation Reaction of 5-Methoxytryptamine to Yield Serotonin?

(2010) Patric Schyman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Peroxo−Iron Mediated Deformylation in Sterol 14α-Demethylase Catalysis

(2010) Kakali Sen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations

(2009) Hans Martin Senn et al.   CANADIAN JOURNAL OF CHEMISTRY

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

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Molecular Oxygen Activation and Proton Transfer Mechanisms in Lanosterol 14α-Demethylase Catalysis

(2009) Kakali Sen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reductive Half-Reaction of Aldehyde Oxidoreductase toward Acetaldehyde: A Combined QM/MM Study

(2009) Sebastian Metz 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