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

Adsorption and Degradation of the G-Type Nerve Agent Soman and Its Simulant Dimethyl 4-Nitrophenylphosphate by Metal-Exchange- Modified MFU-4l Metal-Organic Frameworks

Electronic and photophysical properties of selected organic boron-containing molecules: Insight into effects of heteroatom substitution and aggregation

Theoretical and experimental perspectives of interaction mechanism between zein and lysozyme

RBD spatial orientation of the spike protein and its binding to ACE2: insight into the high infectivity of the SARS-CoV-2 Delta variant from MD simulations

Accurate and Efficient Estimation of Lennard-Jones Interactions for Coarse-Grained Particles via a Potential Matching Method

Hydroboration of CO2 to Methyl Boronate Catalyzed by a Manganese Pincer Complex: Insights into the Reaction Mechanism and Ligand Effect

QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity

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

Electron Regulation of Single Indium Atoms at the Active Oxygen Vacancy of In2O3(110) for Production of Acetic Acid and Acetone through Direct Coupling of CH4 with CO2

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

Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation

Electrolyte Solvation Structure Regulation Promotes Aluminum-Air Batteries to Approach Theoretical Discharge Capacity