Stability and migration of metal ions in G4-wires by molecular dynamics simulations (Articolo in rivista)

Type
Label
  • Stability and migration of metal ions in G4-wires by molecular dynamics simulations (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp064522y (literal)
Alternative label
  • Cavallari, M; Calzolari, A; Garbesi, A; Di Felice, R (2006)
    Stability and migration of metal ions in G4-wires by molecular dynamics simulations
    in The journal of physical chemistry. B; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cavallari, M; Calzolari, A; Garbesi, A; Di Felice, R (literal)
Pagina inizio
  • 26337 (literal)
Pagina fine
  • 26348 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Modena, Dipartimento Fis, CNR, INFM,Natl Ctr NanoStruct & BioSyst Srufaces, I-41100 Modena, Italy; CNR, ISOF, Area Ric, I-40129 Bologna, Italy (literal)
Titolo
  • Stability and migration of metal ions in G4-wires by molecular dynamics simulations (literal)
Abstract
  • We present a molecular dynamics investigation of guanine quadruple helices based on classical force fields. We analyze the dependence of the helical conformation on various compositional factors, such as the length of the G4-wire, as well as the incorporation into the helix channel of alkali ions of different species and in different amounts. In compliance with previous indications, our results suggest that monovalent alkali cations assist the stability of the quadruplex arrangement against disruption on the few nanoseconds time scale in the order of increasing van der Waals radius. Whereas very short G4-wire fragments immediately unfold in the absence of coordinating metal ions or in the presence of tiny ions (e.g., Li+) in agreement with the experimental evidence that empty short guanine quadruplexes are not formed in any synthetic conditions, our simulations show that longer empty helices do not discompose. This finding supports the possibility of producing long G4-wires with different guanine-cation stoichiometries than those routinely known. The classical trajectories allow us to identify different stationary axial sites for the different metal species, which are confirmed by complementary quantum calculations. (literal)
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