Hybrid quantum/classical path integral approach for simulation of hydrogen transfer reactions in enzymes

Keyphrases

• Transfer Hydrogenation 100%
• Hybrid Quantum-classical 100%
• Path Integral Approach 100%
• Classical Path 100%
• Path Integral Monte Carlo 80%
• Monte Carlo Method 60%
• Quantum Approach 40%
• Path Integral 40%
• Sampling Methods 20%
• Monte Carlo Calculation 20%
• Large Systems 20%
• Free Particle 20%
• Reaction Coordinate 20%
• Collective Response 20%
• Path-based 20%
• Potential of Mean Force 20%
• Conformational Space 20%
• Condensed Phase 20%
• Free Energy Barrier 20%
• Umbrella Sampling 20%
• Particle Paths 20%
• Classical Trajectories 20%
• Classical Molecular Dynamics 20%
• Methylenetetrahydrofolate Reductase (MTHFR) 20%
• Hydride Transfer 20%
• Efficient Sampling 20%
• Grid-based Method 20%
• Dynamic Sampling 20%
• Classical Potential 20%
• Relevant Region 20%
• Path Integral Calculations 20%
• Efficient Mapping 20%
• Molecular Dynamics Trajectories 20%
• Centroid Constraint 20%

Chemistry

• Transfer Reaction 100%
• Path Integral 100%
• Hydrogen Transfer 100%
• Monte Carlo Method 37%
• Molecular Dynamics 25%
• Energy Barrier 12%
• Condensed Phase 12%
• Dihydrofolates 12%
• Free Energy 12%