Contribution of changes in translational, rotational, and vibrational degrees of freedom to the energy of complex formation of aromatic ligands with DNA

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

Abstract

A method for the calculation and analysis of the contribution of changes in translational, rotational, and vibrational degrees of freedom to the energy of complex formation of aromatic compounds with DNA duplex has been developed. The results of calculations of the thermodynamic parameters (deltaG, deltaH, deltaS) indicate that changes in the translational and rotational degrees of freedom destabilize, and changes in the vibrational degree of freedom stabilize the complexes, the energetic contribution from the movements under consideration being predominantly determined by the entropy. It was shown that the energetic components of changes in translational, rotational, and vibrational degrees of freedom are in the main comparable with the experimentally determined thermodynamic parameters, which requires the consideration of these components in the energetic analysis of the complex formation of aromatic molecules with DNA. It was found that the total contribution of changes in translational, rotational, and vibrational degrees of freedom to the Gibbs energy of complexing of aromatic molecules with DNA can be assumed to be on the average the same for different ligands and equal to 8.2 kcal/mol.

Details

OriginalspracheEnglisch
Seiten (von - bis)606-615
Seitenumfang10
Fachzeitschrift Biophysics
Jahrgang54
Ausgabenummer4
PublikationsstatusVeröffentlicht - Juli 2009
Peer-Review-StatusJa

Externe IDs

PubMed 19795780
ORCID /0000-0002-2335-0260/work/142246473

Schlagworte

ASJC Scopus Sachgebiete