The geometries and binding energies of different charged states of p-benzoquinone-benzene (PBZ-Bz) clusters were analyzed. Investigations show that the most efficient PBQ-Bz cluster based molecular machine was the one in which the benzene and p-benzoquinone moieties interact in parallel displaced manner. It was found that nonbonded interactions involving aromatic rings were pivotal to protein-ligand recognition and helpful in drug design. The results show the suitability of nonbonding interactions in probing the mechanisms of many biologically important processes.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry