A unified computational view of DNA duplex, triplex, quadruplex and their donor-acceptor interactions.

ABSTRACT: DNA can assume various structures as a result of interactions at atomic and molecular levels (e.g., hydrogen bonds, π-π stacking interactions, and electrostatic potentials), so understanding of the consequences of these interactions could guide development of ways to produce elaborate programmable DNA for applications in bio- and nanotechnology. We conducted advanced ab initio calculations to investigate nucleobase model structures by componentizing their donor-acceptor interactions. By unifying computational conditions, we compared the independent interactions of DNA duplexes, triplexes, and quadruplexes, which led us to evaluate a stability trend among Watson-Crick and Hoogsteen base pairing, stacking, and even ion binding. For a realistic solution-like environment, the influence of wate

SUBMITTER: Park G 

PROVIDER: S-EPMC8136788 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature