Differential stabilization of adenine quartets by anions and cations

T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra, F.M. Bickelhaupt

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Abstract

We have investigated the structures and stabilities of four different adenine quartets with alkali and halide ions in the gas phase and in water, using dispersion-corrected density functional theory at the BLYP-D/TZ2P level. First, we examine the empty quartets and how they interact with alkali cations and halide anions with formation of adenine quartet-ion complexes. Second, we examine the interaction in a stack, in which a planar adenine quartet interacts with a cation or anion in the periphery as well as in the center of the quartet. Interestingly, for the latter situation, we find that both cations and anions can stabilize a planar adenine quartet in a stack.
Original languageEnglish
Pages (from-to)387-397
Number of pages11
JournalJournal of Biological Inorganic Chemistry - JBIC
Volume15
Issue number3
Early online date27 Nov 2009
DOIs
Publication statusPublished - Mar 2010

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