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Is the G-Quadruplex an Effective Nanoconductor for Ions? (Articolo in rivista)

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Is the G-Quadruplex an Effective Nanoconductor for Ions? (Articolo in rivista) (literal)

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Ngo V. [ 1 ] ; Di Felice R. [ 1,2 ] ; Haas S. [ 1 ] (2014)
Is the G-Quadruplex an Effective Nanoconductor for Ions?
in The journal of physical chemistry. B; AMER CHEMICAL SOC, WASHINGTON (Stati Uniti d'America)
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[ 1 ] Univ So Calif, Dept Phys & Astron, Los Angeles, CA 90089 USA [ 2 ] CNR Inst Nanosci, Ctr S3, I-41125 Modena, Italy (literal)

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Abstract

We use a stepwise pulling protocol in molecular dynamics simulations to identify how a G-quadruplex selects and conducts Na+, K+, and NH4+ ions. By estimating the minimum free-energy changes of the ions along the central channel via Jarzynski's equality, we find that the G-quadruplex selectively binds the ionic species in the following order: K+ > Na+ > NH4+. This order implies that K+ optimally fits the channel. However, the features of the free-energy profiles indicate that the channel conducts Na+ best. These findings are in fair agreement with experiments on G-quadruplexes and reveal a profoundly different behavior from the prototype potassium-ion channel KcsA, which selects and conducts the same ionic species. We further show that the channel can also conduct a single file of water molecules and deform to leak water molecules. We propose a range for the conductance of the G-quadruplex. (literal)

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