@article {C3CP53885K,
	title = {The DNA-forming properties of 6-selenoguanine},
	journal = {Phys. Chem. Chem. Phys.},
	volume = {16},
	year = {2014},
	pages = {1101-1110},
	publisher = {The Royal Society of Chemistry},
	abstract = {We present here an exhaustive characterization of the structure and properties of 6-selenoguanine{,} an isoster of guanine{,} and the impact of its introduction in DNA. This study reports the results of state-of-the-art quantum mechanical calculations and atomistic molecular dynamics simulations carried out to shed light on the impact of the replacement of guanine (G) by 6-selenoguanine (SeG) in different forms of DNA. The results point out that the G [rightward arrow] SeG substitution leads to stable DNA duplex{,} antiparallel triplex and G-quadruplex structures{,} though local distortions are also found. These structural changes affect the thermodynamic stability of the mutation leading to a clear destabilization for all studied systems. Interestingly{,} the lowest effect has been found when the mutation was placed in the triplex-forming oligonucleotide strand in a reverse Hoogsteen orientation{,} which favours the antiparallel triplex formation regarding the G-tetraplex formation. Detailed QM studies strongly suggest that SeG impacts the HOMO-LUMO gap and accordingly the transfer properties of DNA{,} opening the way to modulate the conductivity properties of non-natural DNAs.},
	doi = {10.1039/C3CP53885K},
	url = {http://dx.doi.org/10.1039/C3CP53885K},
	author = {Faustino, Ignacio and Curutchet, Carles and Luque, F Javier and Orozco, Modesto}
}
