Selective Protonation of Catalytic Dyad for γ-Secretase-Mediated Hydrolysis Revealed by Multiscale Simulations

Keyphrases

• Secretase 100%
• Hydrolysis 100%
• Protonation 100%
• Multiscale Simulation 100%
• Catalytic Dyad 100%
• Aspartate 75%
• Protonation State 75%
• Amyloid Precursor Protein 50%
• Computational Approach 25%
• Catalytic Efficiency 25%
• Disease-related 25%
• Transition State 25%
• Acid-base 25%
• Hydrolysis Reaction 25%
• Catalytic Mechanism 25%
• General Acid 25%
• Amyloid Protein 25%
• Protein Cleavage 25%
• Reaction Barrier 25%
• Enzyme Complex 25%
• Structural Ensembles 25%
• Atomistic Simulation 25%
• Quantum Mechanics-molecular Mechanics 25%
• Substrate Enzyme 25%
• Protonation Site 25%
• Basic Side Chains 25%
• Scissile Bond 25%
• Gem-diol 25%
• Enhanced Sampling 25%

Biochemistry, Genetics and Molecular Biology

• Enzymatic Hydrolysis 100%
• Secretase 100%
• Protonation 100%
• Amyloid Precursor Protein 40%
• Enzyme 40%
• Amyloid Protein 20%
• Molecular Mechanic 20%
• Catalytic Mechanism 20%
• Catalytic Efficiency 20%
• Protein Cleavage 20%
• Scissile Bond 20%
• Quantum Theory 20%
• Enzyme Substrate Complex 20%

Chemistry

• Enzymatic Hydrolysis 100%
• protonation 100%
• Statistical Ensemble 20%
• formation 20%
• Molecular Mechanic 20%
• Base 20%
• Transition State 20%
• Diol 20%
• Quantum Theory 20%
• Amyloid 20%
• Atomistic Simulation 20%