Differential Stabilization of Adenine Quartets by Anions and Cations
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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.
Ruggiero E, Lavezzo E, Grazioli M, Zanin I, Marusic M, Plavec J Front Microbiol. 2022; 13:915069.
PMID: 35722311 PMC: 9198555. DOI: 10.3389/fmicb.2022.915069.
Szatylowicz H, Marek P, Stasyuk O, Krygowski T, Sola M RSC Adv. 2022; 10(39):23350-23358.
PMID: 35520336 PMC: 9054646. DOI: 10.1039/d0ra04585c.
Margiotta E, Fonseca Guerra C Comput Theor Chem. 2021; 1204:113392.
PMID: 34395179 PMC: 8351912. DOI: 10.1016/j.comptc.2021.113392.
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Wickhorst P, Ihmels H Molecules. 2021; 26(9).
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Margiotta E, van der Lubbe S, de Azevedo Santos L, Paragi G, Moro S, Bickelhaupt F J Chem Inf Model. 2020; 60(3):1317-1328.
PMID: 32003997 PMC: 7093837. DOI: 10.1021/acs.jcim.9b00946.