Nowadays, medical use of marijuana has increased significantly. Accordingly, the endocannabinoid system (ECS) study has become an essential research area. It is therefore important to understand the binding mechanisms of endo and phytocannabinoids into the human cannabinoid receptor type 1 (CB1). Furthermore, we aim to unravel the whole catalytic cycle of monoacylglycerol lipase (MAGL) in complex with 2-Arachidonoylglycerol, one of the main neurotransmitters in ECS.

To achieve these purposes, we are combining classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations and other computational tools such as: molecular docking, virtual screening, and enhanced sampling techniques like umbrella sampling for free energy estimation.