G-quadruplexes can maintain their structure in the gas phase

TitleG-quadruplexes can maintain their structure in the gas phase
Publication TypeJournal Article
Year of Publication2006
AuthorsRueda, M, Luque FJ, Orozco M
JournalJournal of the American Chemical Society
Pagination3608 - 3619
Date Published2006/03/22/
KeywordsChemical; Models, Computer Simulation; DNA/chemistry; G-Quadruplexes; Gases; Guanine/chemistry; Models, Molecular; Nucleic Acid Conformation; Water/chemistry
AbstractSeveral very extended (0.5-1 micros) molecular dynamics (MD) simulations of parallel and antiparallel G-quadruplex DNA strongly suggest that in the presence of suitable cations the quadruplex not only remains stable in the gas phase, but also displays a structure that closely resembles that found in extended (25-ns long) trajectories in aqueous solution. In the absence of the crucial cations, the trajectories become unstable and in general the quadruplex structure is lost. To our knowledge, this is the first physiologically relevant structure of DNA for which very large MD simulations suggest that the structure in water and in the gas phase are indistinguishable.