Quantum dynamics of hydride transfer catalyzed by bimetallic electrophilic catalysis: Synchronous motion of Mg²⁺ and H^- in xylose isomerase

Keyphrases

• Active Site Motif 25%
• Active Sites 25%
• Bimetallic 100%
• Bimetallic Active Sites 25%
• Canonical Variational Transition State Theory 25%
• Catalytic Steps 25%
• Degrees of Freedom 25%
• Deuterium Isotope Effect 25%
• Dynamic Calculation 25%
• Dynamical Simulation 50%
• Electrophilic Catalysis 100%
• Free Energy 25%
• Glutamate 25%
• High Temperature 25%
• Hydride Transfer 100%
• Kinetic Isotope Effect 75%
• Mg2+ 100%
• Molecular Mechanics 25%
• Multidimensional Tunneling 25%
• Potential Energy Surface 25%
• Progress Variable 25%
• Quantum Dynamics 100%
• Quantum Effects 25%
• Quantum Tunneling 25%
• Rate-controlling 25%
• Reaction Coordinate 25%
• Reaction Pathway 25%
• Semiempirical Molecular Orbital Theory 25%
• Synchronous Motion 100%
• Transfer Rate 25%
• Transition State 25%
• Tunneling 25%
• Valence Bond 25%
• X-ray Crystallography 25%
• X-ray Structure 25%
• Xylose 50%
• Xylose Isomerase 100%

Chemistry

• Ab Initio Calculation 25%
• Deuterium 25%
• Free Energy 25%
• Glutamic Acid 25%
• Kinetic Isotope Effect 100%
• Molecular Mechanic 25%
• Potential Energy Surface 25%
• Quantum Dynamics 100%
• Rate Constant 25%
• Reaction Path 25%
• Statistical Ensemble 25%
• Transition State 25%
• Transition State Theory 25%
• Xylose 100%