Maze is a method to sample pathways for ligand-protein dissociation by optimization of a loss function which describes protein-ligand interactions.

Maze is an enhanced sampling method which finds pathways for ligand unbinding through non-convex optimization of a loss function describing ligand-protein interactions. The only prerequisite is knowledge of the initial bound state. The ligand coordinates are biased towards the minimum value of the loss function during the molecular dynamics simulation, and the simulation is stopped when the loss function reaches zero (ligand dissociated from the protein).

Example Cases

For examples of previously performed studies in which Maze Sampling was the primary method used, see the following example cases: