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 language | English |
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Pages (from-to) | 387-397 |
Number of pages | 11 |
Journal | Journal of Biological Inorganic Chemistry - JBIC |
Volume | 15 |
Issue number | 3 |
Early online date | 27 Nov 2009 |
DOIs | |
Publication status | Published - Mar 2010 |