Quantum mechanical methods for enzyme modeling: Accurate computation of kinetic isotope effects

Keyphrases

• Accurate Computations 100%
• Potential Energy Surface 100%
• Kinetic Isotope Effect 100%
• Quantum Mechanical Methods 100%
• Enzyme Modeling 100%
• Enzyme Kinetics 50%
• Nuclear Quantum Effects 50%
• Reactive Potential 50%
• Gas Phase 25%
• Dynamic Simulation 25%
• Enzymatic Process 25%
• Sampling Methods 25%
• Quantum Mechanical Effects 25%
• Reactive Systems 25%
• Chemical Reaction 25%
• Force Field 25%
• QM-MM 25%
• Enzymatic Reaction 25%
• Free Energy 25%
• Kinetic Model 25%
• Molecular Orbital 25%
• Kinetic Simulation 25%
• Secondary Kinetic Isotope Effect 25%
• Bisection 25%
• Free Energy Perturbation 25%
• Nonadiabatic Coupling 25%
• Centroid 25%
• Valence Bond Theory 25%
• Path Integral Simulation 25%
• Enzyme Reaction 25%
• Reaction in Water 25%
• Perturbation Approach 25%
• Quantum Mechanical Approach 25%
• Enzyme Dynamics 25%
• Phase Potential 25%
• Quantum Mechanical Representation 25%

Chemistry

• Potential Energy Surface 100%
• Kinetic Isotope Effect 100%
• Quantum Mechanical Method 100%
• Enzyme Kinetics 50%
• Free Energy 50%
• Enzymatic Reaction 25%
• Molecular Orbital 25%
• Valence Bond Calculation 25%
• Path Integral 25%