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

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

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

Editorial: Enzymatic Catalysis and Applications

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

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

Crystalline Unipolymer Monolayer with High Modulus and Conductivity