Designing artificial metalloenzymes by tuning of the environment beyond the primary coordination sphere
Metalloenzymes catalyze a variety of reactions using a limited number of natural amino
acids and metallocofactors. Therefore, the environment beyond the primary coordination …
acids and metallocofactors. Therefore, the environment beyond the primary coordination …
Carbene radicals in transition-metal-catalyzed reactions
Discovered as organometallic curiosities in the 1970s, carbene radicals have become a
staple in modern-day homogeneous catalysis. Carbene radicals exhibit nucleophilic radical …
staple in modern-day homogeneous catalysis. Carbene radicals exhibit nucleophilic radical …
Iron catalysts with N-ligands for carbene transfer of diazo reagents
C Damiano, P Sonzini, E Gallo - Chemical Society Reviews, 2020 - pubs.rsc.org
Transition-metal-catalyzed carbene transfer reactions, involving diazo compounds and their
precursors, are powerful tools for creating new C–C bonds. Depending on the involved …
precursors, are powerful tools for creating new C–C bonds. Depending on the involved …
Multiscale QM/MM modelling of catalytic systems with ChemShell
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
Alternate heme ligation steers activity and selectivity in engineered cytochrome P450-catalyzed carbene-transfer reactions
We report a biocatalytic platform of engineered cytochrome P450 enzymes to carry out
carbene-transfer reactions using a lactone-based carbene precursor. By simply altering the …
carbene-transfer reactions using a lactone-based carbene precursor. By simply altering the …
Modeling enzymatic enantioselectivity using quantum chemical methodology
The computational study of enantioselective reactions is a challenging task that requires
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …
high accuracy, as very small energy differences have to be reproduced. Quantum chemical …
Engineered P450 atom-transfer radical cyclases are bifunctional biocatalysts: reaction mechanism and origin of enantioselectivity
New-to-nature radical biocatalysis has recently emerged as a powerful strategy to tame
fleeting open-shell intermediates for stereoselective transformations. In 2021, we introduced …
fleeting open-shell intermediates for stereoselective transformations. In 2021, we introduced …
Insights into Cytochrome P450 Enzymes Catalyzed Defluorination of Aromatic Fluorides
Y Zhang, T Mokkawes - … Chemie International Edition, 2023 - research.manchester.ac.uk
The biodegradability of many fluorinated compounds is limited due to the robustness of the
C F bond. Recently, experimental studies suggested the potential involvement of …
C F bond. Recently, experimental studies suggested the potential involvement of …
Evidence of a Distinctive Enantioselective Binding Mode for the Photoinduced Radical Cyclization of α-Chloroamides in Ene-Reductases
We demonstrate here through molecular simulations and mutational studies the origin of the
enantioselectivity in the photoinduced radical cyclization of α-chloroacetamides catalyzed by …
enantioselectivity in the photoinduced radical cyclization of α-chloroacetamides catalyzed by …
Caffeine biodegradation by cytochrome P450 1A2. What determines the product distributions?
T Mokkawes, SP de Visser - Chemistry–A European Journal, 2023 - Wiley Online Library
Caffeine is a natural compound found in plant seeds that after consumption by humans
effects the central nervous system as well as the cardiovascular system. In general, the …
effects the central nervous system as well as the cardiovascular system. In general, the …