A comparative computational investigation on the proton and hydride transfer mechanisms of monoamine oxidase using model molecules

- Reaction profiles of proton and hydride transfer mechanisms were generated.
- Dispersion-corrected density functional theory methods were employed.
- Water-assisted polar nucleophilic mechanism was investigated for the first time.
- Water-assisted polar nucleophilic mechanism is not a favorable path.
- Hydride transfer mechanism is more plausible than proton transfer.