Figure 1.

Schematic of the problem domain for a subunit of AChEt, highlighting the boundaries and volumes. Γ_m denotes the molecular boundary of the molecular domain Ω_m (shown by a transparent space-filling model of the molecule). The outer boundary Γ_Ω of the whole domain Ω is taken to be 3600 Å away from the molecular center, which is far enough as to mimic the bulk area. The blue region around the active site gorge represents the reactive region where the chemical reaction happens.