p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study

T. K. Manojkumar, H. S. Choi, B. H. Hong, P. Tarakeshwar, K. S. Kim

Research output: Contribution to journalArticle

27 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)841-846
Number of pages6
JournalJournal of Chemical Physics
Volume121
Issue number2
DOIs
StatePublished - Jul 8 2004
Externally publishedYes

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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