Mechanistic Insights from the Crystal Structure and Computational Analysis of the Radical SAM Deaminase DesII

A Robust Induced Fit Docking Approach with the Combination of the Hybrid All-Atom/United-Atom/Coarse-Grained Model and Simulated Annealing

Mechanistic Insights into the Selective C-S Bond Formation by P450 TleB

Coordination dynamics of iron enables the selective C–N coupling but bypasses unwanted C–H hydroxylation in Fe(II)/α-ketoglutarate- dependent non-heme enzymes

Discovery and Biosynthesis of Cihanmycins Reveal Cytochrome P450-Catalyzed Intramolecular C-O Phenol Coupling Reactions

Conformational Isomerization of the Fe(III)-OH Species Enables Selective Halogenation in Carrier-Protein-Independent Halogenase BesD and Hydroxylase-Evolved Halogenase

Repurposing Visible-Light-Excited Ene-Reductases for Diastereo- and Enantioselective Lactones Synthesis

Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations

Molecular Insights into Converting Hydroxide Adenosyltransferase into Halogenase

Oligo-Adenine and Cyanuric Acid Supramolecular DNA-Based Hydrogels Exhibiting Acid-Resistance and Physiological pH-Responsiveness

A Two-Step Enzymatic Cascade for Synthesis of Diverse Ephedra-Type Alkaloids

Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water

DFT mechanistic study of biomimetic diiron complex catalyzed dehydrogenation: Unexpected Fe(III)Fe(III)-1,1-μ-hydroperoxy active species for hydride abstraction

Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes

Unraveling the Catalytic Mechanism of Taxadiene-5α-hydroxylase from Crystallography and Computational Analyses

Modular Access to Chiral Amines via Imine Reductase-Based Photoenzymatic Catalysis

Local Electric Fields Drives the Proton-Coupled Electron Transfer within Cytochrome P450 Reductase