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

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

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

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

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

Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations

pH-dependent interaction mechanisms between beta-lactoglobulin and EGCG: Insights from multi-spectroscopy and molecular dynamics simulation methods

Endowing homodimeric carbamoyltransferase GdmN with iterative functions through structural characterization and mechanistic studies

Coordination Switch Drives Selective C-S Bond Formation by the Non-Heme Sulfoxide Synthases

Theoretical and experimental perspectives of interaction mechanism between zein and lysozyme

Photocatalytic hydrogen evolution from water based on Zn-terpyridine 2D coordination nanosheets

Systematic Improvement of the Performance of Machine Learning Scoring Functions by Incorporating Features of Protein-Bound Water Molecules

Editorial: Enzymatic Catalysis and Applications

Preorganized Internal Electric Field Powers Catalysis in the Active Site of Uracil-DNA Glycosylase

How Do Metalloproteins Tame the Fenton Reaction and Utilize center dot OH Radicals in Constructive Manners?

XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein-Ligand Scoring and Ranking

A Single Hydrogen Bond Controls the Selectivity of Transglycosylation vs Hydrolysis in Family 13 Glycoside Hydrolases

Multinuclear Mn(II) united-DOTA complexes with enhanced inertness and high MRI contrast ability

XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein-Ligand Scoring and Ranking

Photoinduced chemomimetic biocatalysis for enantioselective intermolecular radical conjugate addition

Reliable Prediction of the Protein-Ligand Binding Affinity Using a Charge Penetration Corrected AMOEBA Force Field: A Case Study of Drug Resistance Mutations in Abl Kinase

Crystal structure and catalytic mechanism of the MbnBC holoenzyme required for methanobactin biosynthesis

Recent Computational Insights into the Oxygen Activation by Copper-Dependent Metalloenzymes

Discovery of a P450-Catalyzed Oxidative Defluorination Mechanism toward Chiral Organofluorines: Uncovering a Hidden Pathway

Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations

Emergence of Function from Nonheme Diiron Oxygenases: A Quantum Mechanical/Molecular Mechanical Study of Oxygen Activation and Organophosphonate Catabolism Mechanisms by PhnZ

Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations

Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis

Molecular Mechanism of the Mononuclear Copper Complex-Catalyzed Water Oxidation from Cluster-Continuum Model Calculations

Critical Roles of Exchange and Superexchange Interactions inDictating Electron Transfer and Reactivity in Metalloenzymes br

How Do Preorganized Electric Fields Function in Catalytic Cycles? The Case of the Enzyme Tyrosine Hydroxylase

Crystalline Unipolymer Monolayer with High Modulus and Conductivity

Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules

Molecular basis of enzymatic nitrogen-nitrogen formation by a family of zinc-binding cupin enzymes

Prediction of Binding Free Energy of Protein-Ligand Complexes with a Hybrid Molecular Mechanics/Generalized Born Surface Area and Machine Learning Method

Editorial: Molecular Dynamics Simulations of Metalloproteins and Metalloenzymes

Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods

Super-exchange and exchange-enhanced reactivity in Fe4S4-mediated activation of SAM by radical SAM enzymes

The molecular mechanism of P450-catalyzed amination of the pyrrolidine derivative of lidocaine: insights from multiscale simulations

Unraveling the mechanism of latex clearing protein LcpK30 catalysed oxidative cleavage of poly(cis-1,4-isoprene)

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

CO2(aq) concentration-dependent CO2 fixation via carboxylation by decarboxylase

Exploring the Potential of Cytochrome P450 CYP109B1 Catalyzed Regio-and Stereoselective Steroid Hydroxylation

How Oxygen Binding Enhances Long-Range Electron Transfer: Lessons From Reduction of Lytic Polysaccharide Monooxygenases by Cellobiose Dehydrogenase

Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450(TT)

One-Pot Enzymatic-Chemical Cascade Route for Synthesizing Aromatic alpha-Hydroxy Ketones

Deciphering the oxygen activation mechanism at the Cu-C site of particulate methane monooxygenase

Spin-Regulated Inner-Sphere Electron Transfer Enables Efficient O-O Bond Activation in Nonheme Diiron Monooxygenase MIOX

Unexpected Reactions of alpha,beta-Unsaturated Fatty Acids Provide Insight into the Mechanisms of CYP152 Peroxygenases

Spin-Regulated Electron Transfer and Exchange-Enhanced Reactivity in Fe4S4-Mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide

Cobalt Carbonyls Stabilized by N,P-Ligands: Synthesis, Structure, and Catalytic Property for Ethylene Oxide Hydroalkoxycarbonylation

Local Electric Field Modulated Reactivity of Pseudomonas aeruginosa Acid Phosphatase for Enhancing Phosphorylation of L-Ascorbic Acid

Bronsted Acid Catalyzed Dearomatization by Intramolecular Hydroalkoxylation/Claisen Rearrangement: Diastereo- and Enantioselective Synthesis of Spirolactams

Structural Insight into the Catalytic Mechanism of the Endoperoxide Synthase FtmOx1

Radical S-Adenosyl Methionine Enzyme BlsE Catalyzes a Radical-Mediated 1,2-Diol Dehydration during the Biosynthesis of Blasticidin S

BODIPY based realtime, reversible and targeted fluorescent probes for biothiol imaging in living cells

QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase

Potassium doping-induced variations in the structures and photoelectric properties of a MAPbI(3) perovskite and a MAPbI(3)/TiO2 junction

QM/MM Calculations Reveal the Important Role of alpha-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions

Dioxygen Activation by Internally Aromatic Metallacycle: Crystallographic Structure and Mechanistic Investigations

Structural insights into thebaine synthase 2 catalysis

Photoenzymatic enantioselective intermolecular radical hydroalkylation

Coenzyme Coupling Boosts Charge Transport through Single Bioactive Enzyme Junctions

P450-BM3-Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species?

Breaking the Si/Al Limit of Nanosized beta Zeolites: Promoting Catalytic Production of Lactide

Activation of O-2 and H2O2 by Lytic Polysaccharide Monooxygenases

Efficient Catalysts for the Green Synthesis of Adipic Acid from Biomass

An Unusual and Facile Synthetic Route to Alumoles

Efficient Catalysts for the Green Synthesis of Adipic Acid from Biomass

An Unusual and Facile Synthetic Route to Alumoles

Zirconia-supported rhenium oxide as an efficient catalyst for the synthesis of biomass-based adipic acid ester

Mechanistic Features in Al(I)-Mediated Oxidative Addition of Aryl C-F Bonds: Insights From Density Functional Theory Calculations

Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations

Molecular Mechanisms of Oxygen Activation and Hydrogen Peroxide Formation in Lytic Polysaccharide Monooxygenases

Theory Demonstrated a 'Coupled' Mechanism for O2 Activation and Substrate Hydroxylation by Binuclear Copper Monooxygenases

Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C-C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer

Chemo- and Regioselective Dihydroxylation of Benzene to Hydroquinone Enabled by Engineered Cytochrome P450 Monooxygenase

Influence of Zn ions codoping on luminescence properties of PbWO 4:RE (RE La, Yb, Y)