Please use this link to access this publication: https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c04315 Abstract Cannabis has shown promise in treating various neurological disorders, including Alzheimer’s disease (AD). AD is a devastating neurodegenerative disorder that affects millions of people worldwide. Current treatments for AD are limited and are not very effective. This study investigated the enzyme–ligand relationship between nine active components of cannabis and human acetylcholinesterase (HuAChE) enzyme, which is significant in AD. Specifically, computational methods such as quantum mechanics, molecular docking, molecular dynamics, and free energy calculations were used to identify the cannabis phytochemicals with the highest HuAChE affinity and to understand the specific binding mechanisms involved. Our results...