Hybrid quantum and classical simulations of the formate dehydrogenase catalyzed hydride transfer reaction on an accurate semiempirical potential energy surface

Keyphrases

• Classical Simulation 100%
• Quantum Simulation 100%
• Potential Energy Surface 100%
• Hydride Transfer Reactions 100%
• Formate Dehydrogenase 100%
• Hybrid Quantum 100%
• Semi-empirical Potentials 100%
• Potential of Mean Force 40%
• Specific Response 40%
• Reaction Parameters 40%
• Ab Initio Calculations 20%
• Aqueous Solution 20%
• Quantum Potential 20%
• Density Functional Theory 20%
• Gas Phase 20%
• Nicotinamide Adenine Dinucleotide (NAD+) 20%
• Centroid 20%
• Donor-acceptor Distance 20%
• Hydride Transfer 20%
• Molecular Mechanics Simulation 20%
• Rehybridization 20%
• Path Integral Method 20%
• Kinetic Isotope Effect 20%
• Mass Perturbation 20%
• Classical Potential 20%
• Carbon Dioxide 20%
• Feynman Path Integral 20%
• Semi-empirical AM1 Method 20%
• Benchmark Calculations 20%
• Azide Ion 20%
• Vibrational Frequencies 20%
• Formic Acid Oxidation 20%
• Semi-empirical Hamiltonian 20%
• Pseudomonas 20%
• CBS-QB3 20%
• Path Integral Approach 20%
• Quantum Mechanics-molecular Mechanics 20%
• Catalyzed Reaction 20%

Chemistry

• Potential Energy Surface 100%
• Transfer Reaction 100%
• Formate Dehydrogenase 100%
• Path Integral 40%
• Reaction Parameter 40%
• Catalysis 20%
• Ab Initio Calculation 20%
• Donor 20%
• Density Functional Theory 20%
• Kinetic Isotope Effect 20%
• Cofactor 20%
• Azide 20%
• Carbon Dioxide 20%
• Vibrational Frequency 20%
• Nicotinamide Adenine Dinucleotide 20%
• Structure 20%
• Aqueous Solution 20%
• Molecular Mechanic 20%
• Quantum Mechanics 20%
• Formic Acid 20%