Exhibition of QM/MM Artwork

This figure exhibited a QM/MM refined anti-Alzheimer drug Aricept (orange ball-stick model) binding in its active site (PDB id 1EVE). After QM/MM X-ray refinement, few coordinate errors of this drug molecule were fixed which optimized its spatial orientation and facilitated the π- π interaction between ligand and three key binding residues (W84, W279 and F330). The electron density map was interpreted at σ = 1.5 contour level. The complex was rendered using PYMOL v1.2r1.