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

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

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

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

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

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

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