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

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

Research output: Contribution to journalArticle

27 Citations (Scopus)

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

Fingerprint

quinones
Benzene
benzene
Binding energy
drugs
binding energy
interactions
Ligands
proteins
ligands
Geometry
rings
geometry
Pharmaceutical Preparations
Proteins
benzoquinone
energy

ASJC Scopus subject areas

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

Cite this

p-benzoquinone-benzene clusters as potential nanomechanical devices : A theoretical study. / Manojkumar, T. K.; Choi, H. S.; Hong, B. H.; Pilarisetty, Tarakeshwar; Kim, K. S.

In: Journal of Chemical Physics, Vol. 121, No. 2, 08.07.2004, p. 841-846.

Research output: Contribution to journalArticle

Manojkumar, T. K. ; Choi, H. S. ; Hong, B. H. ; Pilarisetty, Tarakeshwar ; Kim, K. S. / p-benzoquinone-benzene clusters as potential nanomechanical devices : A theoretical study. In: Journal of Chemical Physics. 2004 ; Vol. 121, No. 2. pp. 841-846.
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