Table 6.

Averaged ligand-surrounding interaction energies (kcal/mole) from the MD simulations

	AST		CST		BT		Water
1BZA	−141.7	−12.6	−142.5	−12.5	−142.6	−12.1	−129.9	−1.5
2BEA	−139.3	−16.3	−141.4	−16.5	−138.4	−16.5	−136.6	−4.5
3PEA	−142.8	−16.4	−142.1	−17.1	−142.4	−16.5	−139.4	−6.1
4PPA	−141.8	−20.4	−144.0	−18.9	−141.6	−19.4	−141.5	−7.7
5PBA	−143.2	−22.4	−142.5	−20.6	−144.4	−21.5	−142.2	−9.5