Figure 12.

The optimized structures of the complex between trans-8 and the active site of BChE. (a) The structure obtained by optimizing the docked compound’s geometry with the lowest binding energy from the most populated cluster, and (b) the optimized complex’ structure obtained from the starting geometry of docked compound with the lowest binding energy from the second most populated cluster. Distances given in angstroms. The ligand is presented with a ball and sticks model. Hydrogens of the residues omitted for clarity.