A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study

Gu, Jiande and Leszczynski, Jerzy and Bansal, Manju (1999) A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study. In: Chemical Physics Letters, 311 (3-4). pp. 209-214.

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Abstract

Hoogsteen-bonded guanine tetrad (G-tetrad) has been studied at the HF/6-311G(d, p) and B3LYP/6-311G(d, p) levels of theory. The optimized structure of G-tetrad is significantly different from the traditionally suggested structure. Bifurcated hydrogen bonds are predicted to be responsible for the formation of internal G-G pairs in G-tetrad. The calculated stabilization energy of 62 kcal/mol at the HF/6-311G(d, p) level suggests that a quite stable G-tetrad is formed through four pairs of bifurcated H-bonds. inclusion of electron correlation (the B3LYP/6-311G(d,p) approach) recovers only 4 kcal/mol of additional stabilization energy. The electrostatic potential map of G-tetrad shows significant concentration of negative charges in the central area of the G-tetrad. The neutralization of this charge by a cation placed in this central area is expected to bring an auxiliary stabilization of the G-tetrad. (C) 1999 Elsevier Science B.V. All rights reserved.

Item Type:	Journal Article
Publication:	Chemical Physics Letters
Publisher:	Elsevier Science B.V.
Additional Information:	Copyright of this article belongs to Elsevier Science.
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	04 Feb 2010 05:09
Last Modified:	19 Sep 2010 04:59
URI:	http://eprints.iisc.ac.in/id/eprint/17915

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