Substrate Placement Influences Reactivity in Non-heme Fe(II) Halogenases and Hydroxylases

Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter

(2012) Kyung-Bin Cho et al.   CHEMICAL COMMUNICATIONS

Ab Initio Quantum Chemistry for Protein Structures

(2012) Heather J. Kulik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Basis for Phosphopantetheinyl Carrier Domain Interactions in the Terminal Module of Nonribosomal Peptide Synthetases

(2011) Ye Liu et al.   CHEMISTRY & BIOLOGY

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

A mononuclear nonheme iron(iv)-oxo complex which is more reactive than cytochrome P450 model compound I

(2011) Mi Sook Seo et al.   Chemical Science

The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes

(2010) Deepa Janardanan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Current understanding of fatty acid biosynthesis and the acyl carrier protein

(2010) David I. Chan et al.   BIOCHEMICAL JOURNAL

Solution Structure of an Acyl Carrier Protein Domain from a Fungal Type I Polyketide Synthase,

(2010) Pakorn Wattana-amorn et al.   BIOCHEMISTRY

Insights into Protein-Protein and Enzyme-Substrate Interactions in Modular Polyketide Synthases

(2010) Lucky Tran et al.   CHEMISTRY & BIOLOGY

Iron-Catalyzed Halogenation of Alkanes: Modeling of Nonheme Halogenases by Experiment and DFT Calculations

(2010) Peter Comba et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanism of Selective Halogenation by SyrB2: A Computational Study

(2010) Tomasz Borowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Iron-catalysed oxidation intermediates captured in a DNA repair dioxygenase

(2010) Chengqi Yi et al.   NATURE

Iron opens up to high activity

(2010) Sason Shaik   Nature Chemistry

3V: cavity, channel and cleft volume calculator and extractor

(2010) N. R. Voss et al.   NUCLEIC ACIDS RESEARCH

Functional biorenewable polyesters from carvone-derived lactones

(2010) Jennifer R. Lowe et al.   Polymer Chemistry

A Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in CH Bond Cleavage by Nonheme Oxoiron(IV) Complexes

(2009) Eric J. Klinker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study

(2009) Shanthi Pandian et al.   DALTON TRANSACTIONS

Biohalogenation: Nature’s Way to Synthesize Halogenated Metabolites†

(2009) Claudia Wagner et al.   JOURNAL OF NATURAL PRODUCTS

A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB

(2009) Haining Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural Analysis of an Open Active Site Conformation of Nonheme Iron Halogenase CytC3

(2009) Cintyu Wong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Study of Non-heme Fe(II) Halogenase SyrB2 Reactivity

(2009) Heather J. Kulik et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substrate positioning controls the partition between halogenation and hydroxylation in the aliphatic halogenase, SyrB2

(2009) M. L. Matthews et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Halogenation Strategies In Natural Product Biosynthesis

(2008) Christopher S. Neumann et al.   CHEMISTRY & BIOLOGY

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS