Proton Transfer and S_N2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx

Keyphrases

• Proton 100%
• Molecular Study 100%
• SN2 Reaction 100%
• B3LYP-D3 100%
• Cc-pVTZ 100%
• Proton Transfer Reaction 100%
• Selenol 100%
• Thiol Oxidation 100%
• Selenocysteine 100%
• O-atom 100%
• Computational Study 50%
• Active Sites 50%
• Cysteine 50%
• Dislocation 50%
• Thiols 50%
• Nucleophilic Attack 50%
• Peroxide 50%
• Chalcogens 50%
• Selenium 50%
• Reduction Method 50%
• Nucleophilic 50%
• Water Molecule 50%
• Hydroperoxides 50%
• Energy Barrier 50%
• Two-step Mechanism 50%
• Molecular Model 50%
• Peroxidatic Cysteine 50%
• Mechanistic Details 50%
• Dual Attack 50%
• Peroxide Reduction 50%

Chemistry

• DFT-B3LYP Calculation 100%
• Proton Transfer 100%
• Molecular Model 100%
• Thiol 100%
• Cysteine 100%
• Selenocysteine 100%
• Peroxide 100%
• Energy Barrier 50%
• Energetics 50%
• Selenium 50%
• Hydroperoxide 50%
• formation 50%
• Chalcogen 50%