QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 ofMycobacterium tuberculosis

Small ligand–globin interactions: Reviewing lessons derived from computer simulation

(2013) Luciana Capece et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Substrate and Reaction Specificity ofMycobacterium tuberculosisCytochrome P450 CYP121

(2013) Matthieu Fonvielle et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Application of Fragment Screening and Merging to the Discovery of Inhibitors of theMycobacterium tuberculosisCytochrome P450 CYP121

(2012) Sean A. Hudson et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular basis of intramolecular electron transfer in proteins during radical-mediated oxidations: Computer simulation studies in model tyrosine–cysteine peptides in solution

(2012) Ariel A. Petruk et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

The key role of water in the dioxygenase function of Escherichia coli flavohemoglobin

(2012) Dardo N. Ferreiro et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Exploring, Refining, and Validating the Paradynamics QM/MM Sampling

(2012) Nikolay V. Plotnikov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron Transfer in Peptides: The Influence of Charged Amino Acids

(2011) Jian Gao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

(2011) J.I. Mujika et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Paradynamics: An Effective and Reliable Model for Ab Initio QM/MM Free-Energy Calculations and Related Tasks

(2011) Nikolay V. Plotnikov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Complete Reaction Mechanism of Indoleamine 2,3-Dioxygenase as Revealed by QM/MM Simulations

(2011) Luciana Capece et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Can Ferric-Superoxide Act as a Potential Oxidant in P450cam? QM/MM Investigation of Hydroxylation, Epoxidation, and Sulfoxidation

(2011) Wenzhen Lai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The challenge of new drug discovery for tuberculosis

(2011) Anil Koul et al.   NATURE

The first step of the dioxygenation reaction carried out by tryptophan dioxygenase and indoleamine 2,3-dioxygenase as revealed by quantum mechanical/molecular mechanical studies

(2010) Luciana Capece et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

The Mycobacterium tuberculosis cytochrome P450 system

(2009) Hugues Ouellet et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

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

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

CYP719B1 Is Salutaridine Synthase, the C-C Phenol-coupling Enzyme of Morphine Biosynthesis in Opium Poppy

(2009) Andreas Gesell et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Mammalian Cytochrome P450 Enzymes Catalyze the Phenol-coupling Step in Endogenous Morphine Biosynthesis

(2009) Nadja Grobe et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

How Mitogen-Activated Protein Kinases Recognize and Phosphorylate Their Targets: A QM/MM Study

(2009) Adrian Gustavo Turjanski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to an Antitumor Derivative by Cytochrome P450 StaP: The Catalytic Role of Water Molecules

(2009) Yong Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Evidence for a ferryl intermediate in a heme-based dioxygenase

(2009) A. Lewis-Ballester et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Identification and structural basis of the reaction catalyzed by CYP121, an essential cytochrome P450 in Mycobacterium tuberculosis

(2009) P. Belin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

CYP56 (Dit2p) in Candida albicans: Characterization and Investigation of Its Role in Growth and Antifungal Drug Susceptibility

(2008) N. R. Melo et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Dynamical Characterization of the Heme NO Oxygen Binding (HNOX) Domain. Insight into Soluble Guanylate Cyclase Allosteric Transition†

(2008) Luciana Capece et al.   BIOCHEMISTRY

A Microscopic Study of the Deoxyhemoglobin-Catalyzed Generation of Nitric Oxide from Nitrite Anion†

(2008) Laura L. Perissinotti et al.   BIOCHEMISTRY

Electron transfer in peptides and proteins

(2008) Bernd Giese et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Characterization of Active Site Structure in CYP121

(2008) Kirsty J. McLean et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450cam

(2008) Hajime Hirao et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

A Multiscale Treatment of Angeli’s Salt Decomposition

(2008) Juan Torras et al.   Journal of Chemical Theory and Computation

Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study†

(2008) Kyung-Bin Cho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry†

(2008) Sharon Hammes-Schiffer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural determinants of ligand migration in Mycobacterium tuberculosis truncated hemoglobin O

(2008) Leonardo Boechi et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

High pressure reveals structural determinants for globin hexacoordination: Neuroglobin and myoglobin cases

(2008) L. Capece et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Exploring the molecular basis of heme coordination in human neuroglobin

(2007) Alejandro D. Nadra et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS