A New Insight Into The Structure And Stability Of Hoogsteen Hydrogen-bonded G-tetrad: An Ab Initio SCF Study

Content Provider	Indian Institute of Science (IISc)
Author	Gu, Jiande Leszczynski, Jerzy Bansal, Manju
Copyright Year	1999
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.
File Format	PDF
Journal	PeerReviewed
Language	English
Publisher	Elsevier Science BV
Publisher Date	1999-09-24
Access Restriction	Authorized
Subject Keyword	Molecular Biophysics Unit
Content Type	Text
Resource Type	Article