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, C. Fonseca Guerra

Research output: Contribution to JournalArticleAcademicpeer-review

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
Original languageEnglish
Pages (from-to)4691-4700
JournalOrganic and Biomolecular Chemistry
Volume12
DOIs
Publication statusPublished - 2014

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