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

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

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

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

Catalytic cycle of formate dehydrogenase captured by single-molecule conductance

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

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''

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

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

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

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

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

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

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