Understanding alkali metal cation affinities of multi-layer guanine quadruplex DNA.

ABSTRACT: To gain better understanding of the stabilizing interactions between metal ions and DNA quadruplexes, dispersion-corrected density functional theory (DFT-D) based calculations were performed on double-, triple- and four-layer guanine tetrads interacting with alkali metal cations. All computations were performed in aqueous solution that mimics artificial supramolecular conditions where guanine bases assemble into stacked quartets as well as biological environments in which telomeric quadruplexes are formed. To facilitate the computations on these significant larger systems, optimization of the DFT description was performed first by evaluating the performance of partial reduced basis sets. Analysis of the stabilizing interactions between alkali cations and the DNA bases in double and triple-

SUBMITTER: Nieuwland C 

PROVIDER: S-EPMC8612728 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature