Interaction energy contributions of Hydrogen-Bonded and Stacked
Structures of the Adenine-Thymine and Guanine-Cytosine DNA Base
Pairs from the combined Density Functional Theory and Intermolecular Perturbation Theory Approach
In: Journal of the American Chemical Society : JACS, Vol. 128 (2006), pp. 11730 - 11731
Title:
Interaction energy contributions of Hydrogen-Bonded and Stacked
Structures of the Adenine-Thymine and Guanine-Cytosine DNA Base
Pairs from the combined Density Functional Theory and Intermolecular Perturbation Theory Approach
Author:
Year of publication:
2006
Title in English (abbreviated):
J. Am. Chem. Soc.
Title in English (abbreviated):
J. Amer. Chem. Soc.
Place of publication:
Washington
Publisher:
American Chemical Society
in:
Vol. 128 (2006), pp. 11730 - 11731
ISSN
ISSN
ZDB ID
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Abstract:
Stacked and Watson-Crick structures of DNA base pairs are investigated with the DFT-SAPT variant of intermolecular perturbation theory, yieding a rigorous decomposition of the interaction energy into electrostatic, induction, dispersion, and exchange contributions. Their interplay in the various structures is analysed. Total interaction energies extrapolated to the complete basis set limit are compared with corresponding second-order Moller-Plesset and estimated coupled-cluster theory results.
Abstract:
eng