Publications related to The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase

Role of Environment for Catalysis of the DNA Repair Enzyme MutY

Ursula Röthlisberger, Jeremy Samuel Arey, Elizabeth Claire Brunk

Control of the N-glycosylase reaction by the DNA repair enzyme, MutY, entails the organization of solvent molecules. Classical molecular dynamics and QM/MM simulations were used to investigate the solvent and environment effects contributing to catalysis. ...

2012

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Majed Chergui, Ivano Tavernelli, Paul Beaud, Thomas James Penfold, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L-1,L-3 edge EXAFS at 50 ps time delay points to ...

2011

Nitrous Oxide Abatement over Fe-Zeolite

Bryan Bromley

The use of zeolites for catalytic reactions is a field in continuous development. Since it was demonstrated that metal-zeolites are efficient catalysts for NOx abatement, decomposition of nitrous oxide (N2O) over Fe-containing zeolites has attracted great ...

EPFL2010

Kinetics and Mechanisms of N-Nitrosodimethylamine Formation upon Ozonation of N,N-Dimethylsulfamide-Containing Waters: Bromide Catalysis

Urs von Gunten

N,N-Dimethylsulfamide (DMS), a newly identified, ubiquitous degradation product of the fungicide tolylfluanide, has been shown to be a N-nitrosodimethylamine (NDMA) precursor during zonation. In this study, batch ozonation experiments in ultrapure buffered ...

2010

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Pierre Vogel, Dean Markovic

The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...

2009

Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges

Michel Posternak, Alfonso Baldereschi

We show with DFT calculations that hydroxyl formation on anatase TiO2 from dissociation of water molecules is strongly enhanced by a nanostructured state of the oxide, involving the occurrence of complexes consisting of undercoordinated 4-fold Ti-2-fold O ...

2009

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Albert Renken, Lioubov Kiwi, Martin Grasemann

Systematic studies of mass transfer interactions with intrinsic reaction kinetics were performed for the threephase selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) over a modified Pd/CaC

{O}_{3}

catalyst under solvent ...

2008

Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

Majed Chergui

The dynamics of Hb I (HbI) from the clam Lucina pectinata, from wild-type sperm whale (SW) myoglobin, and from the L29F/H64Q/V68F triple mutant of SW, both unligated and bound to hydrogen sulfide (H2S), have been studied in mol. dynamics simulations. Featu ...

2006

New insight into the chemistry of allymetals

Eric Masson

The present thesis work provides new insight into the generation of allylmetal species and into their reactivity toward electrophiles. endo-Allylpotassiums are known to be more stable than their corresponding exo-isomers. The ring strain of methylenecycloa ...

EPFL2005

Meta- rather than ortho-directed metalations: Buttressing effects prejudicing the proton abstraction from (2,6-dihalophenyl)silanes

Christophe Heiss, Fabrice Cottet

(2,6-Dichlorophenyl)trimethyl- and -triethylsilane exhibit untypical reactivity patterns toward strong bases. When treated at -100 DegC with lithium 2,2,6,6-tetramethylpiperidide, they give rise to two, with sec- or tert-butyllithium even three, different ...

2005

The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase

Graph Chatbot

Chat with Graph Search

Role of Environment for Catalysis of the DNA Repair Enzyme MutY

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Nitrous Oxide Abatement over Fe-Zeolite

Kinetics and Mechanisms of N-Nitrosodimethylamine Formation upon Ozonation of N,N-Dimethylsulfamide-Containing Waters: Bromide Catalysis

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

New insight into the chemistry of allymetals

Meta- rather than ortho-directed metalations: Buttressing effects prejudicing the proton abstraction from (2,6-dihalophenyl)silanes

Kinetics and Mechanisms of N-Nitrosodimethylamine Formation upon Ozonation of N,N-Dimethylsulfamide-Containing Waters: Bromide Catalysis

Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges

Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

Role of Environment for Catalysis of the DNA Repair Enzyme MutY

Nitrous Oxide Abatement over Fe-Zeolite

Desulfinylation of Prop-2-enesulfinic Acid: Experimental Results and Mechanistic Theoretical Analysis

New insight into the chemistry of allymetals

Meta- rather than ortho-directed metalations: Buttressing effects prejudicing the proton abstraction from (2,6-dihalophenyl)silanes

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring