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.
CITATION STYLE
Van Der Wijst, T., Lippert, B., Swart, M., Fonseca Guerra, C., & Bickelhaupt, F. M. (2010). Differential stabilization of adenine quartets by anions and cations. Journal of Biological Inorganic Chemistry, 15(3), 387–397. https://doi.org/10.1007/s00775-009-0611-8
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