A computational study on the nature of DNA G-quadruplex structure

DNA G-quadruplexes are higher-order structures self-assembled from guanine-rich oligonucleotides.
These DNA structures are composed of stacked planar G-quartets, a cyclic Hoogsteen
hydrogen bonding arrangement of four guanine bases, that are stabilized in the
presence of monovalent cations. The identification of G-quadruplex structures in the
human genome, particularly telomeres and oncogene-promoter regions offer unique avenues to selectively target these structures for anticancer drug development. In addition, G-quadruplex structures have attracted considerable attention for their regulatory roles in cellular processes including DNA replication, transcription, and translation. Apart from the therapeutics and biology, the unique structure of the G-quadruplex makes it an interesting building blocks for the development of nanodevices. The aim of this thesis is to investigate different aspects of G-quadruplex based systems for these applications with the aid of computational techniques.