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Issue 26, 2014
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B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

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Abstract

We have computationally investigated the structure and stability of B-DNA. To this end, we have analyzed the bonding in a series of 47 stacks consisting of two base pairs, in which the base pairs cover the full range of natural Watson–Crick pairs, mismatched pairs, and artificial DNA base pairs. Our analyses provide detailed insight into the role and relative importance of the various types of interactions, such as, hydrogen bonding, π–π stacking interactions, and solvation/desolvation. Furthermore, we have analyzed the functionality of the twist-angle on the stability of the structure. Interestingly, we can show that all stacked base pairs benefit from a stabilization by 6 to 12 kcal mol−1 if stacked base pairs are twisted from 0° to 36°, that is, if they are mutually rotated from a congruent superposition to the mutually twisted stacking configuration that occurs in B-DNA. This holds especially for stacked AT pairs but also for other stacked base pairs, including GC. The electronic mechanism behind this preference for a twisted arrangement depends on the base pairs involved. We also show that so-called “diagonal interactions” (or cross terms) in the stacked base pairs are crucial for understanding the stability of B-DNA, in particular, in GC-rich sequences.

Graphical abstract: B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

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Publication details

The article was received on 24 Feb 2014, accepted on 20 May 2014 and first published on 20 May 2014


Article type: Paper
DOI: 10.1039/C4OB00427B
Citation: Org. Biomol. Chem., 2014,12, 4691-4700
  • Open access: Creative Commons BY-NC license
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    B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

    J. Poater, M. Swart, F. M. Bickelhaupt and C. Fonseca Guerra, Org. Biomol. Chem., 2014, 12, 4691
    DOI: 10.1039/C4OB00427B

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