Ligand binding quantum mechanics

Raha K, Merz KM. Large-scale validation of a quantum mechanics based scoring function predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes. J Med Chem 2005 48 4558-75. 

Boehme, C., Coupez, B., Wipff, G. 2002. Interaction of M3+lanthanide cations with malonamide ligands and their thia analogues A quantum mechanics study of monoden-tate vs bidentate binding, counterion effects and ligand protonation. J. Phys. Chem. A 106 6487-6498. 

A 1,10-phenanthroline-containing polyamine macrocycle (78) was designed to complex with Zn2+ ion and, because of the rigidity of the phenanthroline moiety, leave some free binding sites at the metal for ligands such as water, which easily depro-tonate to give stable hydroxo species. The hydrolysis of methyl acetate in the gas phase by such a monohydroxy-Zn(II) complex [Zn(78)(OH)]+ has been investigated by quantum mechanical procedures and some pathways delineated.78... 

As computer power and computational algorithms advance, work described here will certainly be improved upon. For example, combined quantum mechanical-molecular dynamics studies of molecular solvation and protein-ligand interactions are becoming more conunon and may soon become routine for thermochemical calculations, as well as binding site studies, of the sort described here. 

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