QM/MM study on the aging mechanism of dichlorvos-inhibited acetylcholinesterase

- The aging mechanism of dichlorvos-inhibited AChE was clarified.
- Dealkylation occurs in a reaction system with unprotonated His447 residue.
- The protonated His447 residue affects the charge distribution of the system.
- The electrostatic influences of surrounding amino acids were exhibited.