Differential stabilization of adenine quartets by anions and cations

作者：van der Wijst Tushar; Lippert Bernhard^*; Swart Marcel; Guerra Celia Fonseca; Bickelhaupt F Matthias

来源：Journal of Biological Inorganic Chemistry, 2010, 15(3): 387-397.

DOI：10.1007/s00775-009-0611-8

• Adenine quartets
• Anion binding
• Cation binding
• Density functional calculations
• Solvent effects

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.

• 出版日期2010-3