Hydride transfer in liver alcohol dehydrogenase: Quantum dynamics, kinetic isotope effects, and role of enzyme motion

Keyphrases

• Non-equilibrium 100%
• Quantum Dynamics 100%
• Kinetic Isotope Effect 100%
• Hydride Transfer 100%
• Dynamic Kinetics 100%
• Enzyme Motion 100%
• Liver Alcohol Dehydrogenase 100%
• Donor-acceptor Distance 66%
• Transmission Coefficient 66%
• Enzyme Activity 66%
• Activation Free Energy 66%
• Dynamical Effect 66%
• Nuclear Quantum Effects 66%
• Three-dimensional (3D) 33%
• Molecular Dynamics 33%
• Deuterium 33%
• Quantum Approach 33%
• Free Energy 33%
• Transition State 33%
• Transition State Theory 33%
• Overall Rate 33%
• Nicotinamide Adenine Dinucleotide (NAD+) 33%
• Specific Enzymes 33%
• Quantum Effects 33%
• Donor-acceptor 33%
• Solvate 33%
• Steric Interactions 33%
• Geometrical Parameters 33%
• Dynamical Factors 33%
• Quantum Transition 33%
• Free Energy Barrier 33%
• Tritium 33%
• Transition Surface 33%
• Free Energy Difference 33%
• Dynamical Simulation 33%
• Zero-point Motion 33%
• Hydrogen Tunneling 33%
• Surface Hopping 33%
• Free Energy Profile 33%
• Catalytic Zinc 33%
• Equilibrium Simulation 33%
• Hydride Transfer Reactions 33%
• Empirical Valence Bond 33%
• Vibrational Wave Functions 33%
• Hydrogen nuclei 33%
• Hopping Trajectory 33%
• Reactive Flux 33%
• Flux Scheme 33%
• Zinc Substrate 33%
• Motion Activity 33%
• Reactive Center 33%
• Non-equilibrium Simulation 33%
• Bond Potential 33%
• Equilibrium Transition 33%
• Classical Molecular Dynamic Method 33%

Chemistry

• Quantum Dynamics 100%
• Kinetic Isotope Effect 100%
• Alcohol Dehydrogenase 100%
• Free Energy 100%
• Nonequilibrium 80%
• Donor 60%
• Hydrogen 60%
• Coenzyme 60%
• Molecular Dynamics 40%
• Enzyme Activity 40%
• Transition State 20%
• Rate Constant 20%
• Transition State Theory 20%
• Energy Barrier 20%
• Transfer Reaction 20%
• Dioxygen 20%
• Quantum Transition 20%
• Tritium 20%
• NADH 20%
• Empirical Valence Bond 20%
• electronics 20%
• Wave Function 20%
• Deuterium 20%

Physics

• Coenzyme 60%