Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins

Keyphrases

• Hybrid Method 100%
• Proton Transfer 100%
• Dynamical Simulation 100%
• Free Energy Profile 100%
• Nuclear Quantum Effects 100%
• Hydride Transfer 100%
• Molecular Dynamics 66%
• Quantum Transition 66%
• Molecular Dynamics Method 66%
• Quantum Approach 66%
• Classical Molecular Dynamics 66%
• Proton 33%
• Electron Transfer Reaction 33%
• Quantum Mechanical 33%
• Wave Function 33%
• Quantum Effects 33%
• Protein Environment 33%
• Mechanistic Information 33%
• Zero-point Energy 33%
• Kinetic Isotope Effect 33%
• Reaction Coordinate 33%
• Surface Hopping 33%
• Real-time Dynamics 33%
• Reactions in Solution 33%
• Solvent Environment 33%
• Nonadiabatic Effect 33%
• Transmission Coefficient 33%
• Empirical Valence Bond 33%
• Proton Transfer Reaction 33%
• Reactive Trajectory 33%
• Infrequent Events 33%
• Liver Alcohol Dehydrogenase 33%
• Transition Method 33%
• Nonadiabatic Transition 33%
• Hydrogen Tunneling 33%
• Hydride Transfer Reactions 33%
• Transition Surface 33%
• Hydrogen nuclei 33%
• Reactive Flux 33%
• Mechanical Potential 33%

Chemistry

• Molecular Dynamics 100%
• Free Energy 75%
• Hydrogen 50%
• Quantum Transition 50%
• Transfer Reaction 25%
• Kinetic Isotope Effect 25%
• Zero Point Energy 25%
• Alcohol Dehydrogenase 25%
• Real-Time Dynamics 25%
• Empirical Valence Bond 25%
• electronics 25%
• Electron Transport 25%

Biochemistry, Genetics and Molecular Biology

• Dynamics 100%
• Solution and Solubility 100%
• Adiabaticity 42%
• Electron Transport 14%
• Enzyme 14%
• Kinetic Isotope Effect 14%
• Alcohol Dehydrogenase 14%