Combined QM/MM study of the mechanism and kinetic isotope effect of the nucleophilic substitution reaction in haloalkane dehalogenase

Keyphrases

• Transition State 100%
• Nucleophilic Substitution 100%
• Kinetic Isotope Effect 100%
• Haloalkane Dehalogenase 100%
• QM/MM Calculations 100%
• Reaction in Water 66%
• Tryptophan 33%
• Product State 33%
• Charge Distribution 33%
• Hydrogen Bonding Interaction 33%
• Activation Barrier 33%
• Solvation Effect 33%
• Activation Free Energy 33%
• Nucleophilic Displacement 33%
• Uncatalyzed 33%
• Leaving Group 33%
• Chloride Ion 33%
• Dichloroethane 33%
• Hydrophobic Substrates 33%
• Transition State Stabilization 33%
• Barrier Lowering 33%
• Enzymatic Action 33%
• Chlorine Kinetic Isotope Effects 33%
• Mutant Enzyme 33%
• Dehalogenation Reaction 33%
• Hydrogen Bond (H-bond) 33%
• Positive Contributions 33%
• In-the-wild 33%
• QM/MM Molecular Dynamics Simulations 33%

Chemistry

• Transition State 100%
• Haloalkane 100%
• Kinetic Isotope Effect 100%
• Nucleophilic Substitution 100%
• Hydrogen Bonding 50%
• Solvation 25%
• Charge Distribution 25%
• Dehalogenation 25%
• Free Energy of Activation 25%
• Chlorine 25%
• Chloride Ion 25%
• Tryptophan 25%
• Molecular Dynamics Simulation 25%