Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins
Computational prediction of enzyme mechanism and protein function requires accurate
physics-based models and suitable sampling. We discuss recent advances in large-scale …
physics-based models and suitable sampling. We discuss recent advances in large-scale …
Recent developments in the total synthesis of natural products using the Ugi multicomponent reactions as the key strategy
The total syntheses of selected natural products using different versions of the Ugi
multicomponent reaction is reviewed on a case-by-case basis. The revision covers the …
multicomponent reaction is reviewed on a case-by-case basis. The revision covers the …
Unusual dioxygen-dependent reactions catalyzed by nonheme iron enzymes in natural product biosynthesis
Nonheme iron-dependent enzymatic reactions play crucial roles in building and modifying
bioactive organic molecules in all major classes of natural product pathways. While the …
bioactive organic molecules in all major classes of natural product pathways. While the …
Mechanistic insights into substrate positioning that distinguish non-heme Fe (II)/α-ketoglutarate-dependent halogenases and hydroxylases
Non-heme iron halogenases and hydroxylases activate inert C–H bonds to selectively
catalyze the functionalization of diverse biological products under physiological conditions …
catalyze the functionalization of diverse biological products under physiological conditions …
Optimized Substrate Positioning Enables Switches in the C–H Cleavage Site and Reaction Outcome in the Hydroxylation–Epoxidation Sequence Catalyzed by …
Hyoscyamine 6β-hydroxylase (H6H) is an iron (II)-and 2-oxoglutarate-dependent (Fe/2OG)
oxygenase that produces the prolifically administered antinausea drug, scopolamine. After …
oxygenase that produces the prolifically administered antinausea drug, scopolamine. After …
Biosynthesis of triacsin featuring an N-hydroxytriazene pharmacophore
Triacsins are an intriguing class of specialized metabolites possessing a conserved N-
hydroxytriazene moiety not found in any other known natural products. Triacsins are notable …
hydroxytriazene moiety not found in any other known natural products. Triacsins are notable …
Cofactorless oxygenases guide anthraquinone-fused enediyne biosynthesis
The anthraquinone-fused enediynes (AFEs) combine an anthraquinone moiety and a ten-
membered enediyne core capable of generating a cytotoxic diradical species. AFE …
membered enediyne core capable of generating a cytotoxic diradical species. AFE …
Repurposing Iron‐and 2‐Oxoglutarate‐Dependent Oxygenases to Catalyze Olefin Hydration
Mononuclear nonheme iron (II) and 2‐oxoglutarate (Fe/2OG)‐dependent oxygenases and
halogenases are known to catalyze a diverse set of oxidative reactions, including …
halogenases are known to catalyze a diverse set of oxidative reactions, including …
Deciphering the reaction pathway of mononuclear iron enzyme-catalyzed N≡ C triple bond formation in isocyanide lipopeptide and polyketide biosynthesis
Despite the diversity of reactions catalyzed by 2-oxoglutarate-dependent nonheme iron
(Fe/2OG) enzymes identified in recent years, only a limited number of these enzymes have …
(Fe/2OG) enzymes identified in recent years, only a limited number of these enzymes have …
Probing the mechanism of isonitrile formation by a non-heme iron (II)-dependent oxidase/decarboxylase
The isonitrile moiety is an electron-rich functionality that decorates various bioactive natural
products isolated from diverse kingdoms of life. Isonitrile biosynthesis was restricted for over …
products isolated from diverse kingdoms of life. Isonitrile biosynthesis was restricted for over …