Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes

Keyphrases

• Chemical Reaction 100%
• Centroid 100%
• Potential of Mean Force 100%
• Kinetic Isotope Effect 100%
• Reactions in Solution 100%
• Classical Potential 100%
• Chemical Effect 100%
• Multidimensional Tunneling 100%
• Quantum Mechanical Effects 100%
• Enzyme Kinetics 100%
• Hybrid Quantum 100%
• Tunneling 50%
• Sampling Methods 50%
• Kinetic Model 50%
• Quantum Mechanics 50%
• Gas Phase 50%
• Bisection 50%
• Free Energy 50%
• Path Integral Simulation 50%
• Potential Energy Surface 50%
• Enzymatic Reaction 50%
• Reaction Coordinate 50%
• Free Energy Perturbation 50%
• Canonical Variational Transition State Theory 50%
• Quantum Effects 50%
• Quantum Mechanical 50%
• Path Integral 50%
• Forming Process 50%
• Tunnel Technique 50%
• Quantum Corrections 50%
• Convergent Method 50%
• Mechanical Method 50%
• Bond-forming 50%
• Kinetic Simulation 50%
• N-methylation 50%
• Breaking Process 50%
• Instantaneous Normal Modes 50%
• Coordinated Motion 50%
• Alanine Racemase 50%
• Picolinate 50%
• Bond Breaking 50%
• Reprotonation 50%
• Normal Mode Analysis 50%
• Proton Abstraction 50%
• Umbrella Sampling Method 50%

Chemistry

• Path Integral 100%
• Gibbs Free Energy 100%
• Kinetic Isotope Effect 100%
• Enzyme Kinetics 100%
• Statistical Ensemble 50%
• Enzymatic Reaction 50%
• Potential Energy Surface 50%
• Transition State Theory 50%
• Normal Modes 50%
• Alanine 50%
• Quantum Mechanics 50%

Biochemistry, Genetics and Molecular Biology

• Solution and Solubility 100%
• Kinetic Isotope Effect 100%
• Enzyme 100%
• Enzyme Kinetics 100%
• Surface Property 50%
• Motion 50%
• Sampling 50%
• Quantum Mechanics 50%
• Umbrella Sampling 50%
• Process Model 50%
• Alanine Racemase 50%