Coordination dynamics of iron center enables the C-H bond activation: QM/MM insight into the catalysis of hydroxyglutarate synthase (HglS)

Unraveling the Valence State and Reactivity of Copper Centers in Membrane-Bound Particulate Methane Monooxygenase

Unravelling the C-C and C-N coupling mechanism for the CYP96T1-catalyzed biosynthesis of Amaryllidaceae alkaloids

Rapidly determining the 3D structure of proteins by surface-enhanced Raman spectroscopy

Conformational Switch of the 250s Loop Enables the Efficient Transglycosylation in GH Family 77

Characterization and structure-based protein engineering of a regiospecific saponin acetyltransferase from <i>Astragalus membranaceus</i>

Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph

Design of red-emitting 1D zinc coordination polymer for targeted drug delivery to nucleus

Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides

Palladium-Catalyzed Multicomponent Assembly of (<i>Z</i>)-Alkenylborons via Carbopalladation/Boronation/Retro-Diels-Alder Cascade Reaction

Coordination Dynamics of Iron is a Key Player in the Catalysis of Non-heme Enzymes

Analyzing the Influence of Knowledge-Based Strategies of Chinese Multinational Contractors on the Performance of the Construction Industry in Southern African Countries

Water Network-Augmented Two-State Model for Protein-Ligand Binding Affinity Prediction

O-O Bond Formation and Oxygen Release in Photosystem II Are Enhanced by Spin-Exchange and Synergetic Coordination Interactions

Evaluating the Transition State Stabilization/Destabilization Effects of the Electric Fields from Scaffold Residues by a QM/MM Approach

Mechanistic Insights into Radical-Induced Selective Oxidation of Methane over Nonmetallic Boron Nitride Catalysts

How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/ Molecular Mechanical Calculations

Engineering of a P450-based Kemp eliminase with a new mechanism

Peroxo-Diiron(III/III) as the Reactive Intermediate for N-Hydroxylation Reactions in the Multidomain Metalloenzyme SznF: Evidence from Molecular Dynamics and Quantum Mechanical/ Molecular Mechanical Calculations

Regulating the charge densities of s-Block calcium single-atom site catalysts for efficient N2 activation and reduction

Interaction mechanism between zein and ?-lactoglobulin: Insights from multi-spectroscopy and molecular dynamics simulation methods

Biocatalytic aminohydroxylation of styrenes for efficient synthesis of enantiopure beta-amino alcohols

[4Fe-4S]-Mediated Proton-Coupled Electron Transfer Enables the Efficient Degradation of Chloroalkenes by Reductive Dehalogenases

Catalytic cycle of formate dehydrogenase captured by single-molecule conductance

Prediction of Protein-Ligand Binding Affinity by a Hybrid Quantum-Classical Deep Learning Algorithm

Photoenzymatic enantioselective intermolecular radical hydroamination

Reply to Correspondence on "Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1''

Ligand binding affinity prediction with fusion of graph neural networks and 3D structure-based complex graph

Direct visible-light-excited flavoproteins for redox-neutral asymmetric radical hydroarylation

Enhancing Generalizability in Protein-Ligand Binding Affinity Prediction with Multimodal Contrastive Learning

Mononuclear Non-Heme Manganese-Catalyzed Enantioselective <i>cis</i>-Dihydroxylation of Alkenes Modeling Rieske Dioxygenases

Deciphering Deoxynybomycin Biosynthesis Reveals Fe(II)/α-Ketoglutarate-Dependent Dioxygenase-Catalyzed Oxazoline Ring Formation and Decomposition

Electronic Structure and Reactivity of Mononuclear Nonheme Iron-Peroxo Complexes as a Biomimetic Model of Rieske Oxygenases: Ring Size Effects of Macrocyclic Ligands

Photoenzymatic Conversion of Enamides to Enantioenriched Benzylic Amines Enabled by Visible-Light-Induced Single-Electron Reduction

Preorganized Internal Electric Field Promotes a Double-Displacement Mechanism for the Adenine Excision Reaction by Adenine DNA Glycosylase