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Issue 33, 2014
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Deprotonation mechanism of a single-stranded DNA i-motif

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Abstract

We present the detailed deprotonation mechanism of a fully protonated DNA i-motif as studied by all-atom Molecular Dynamics simulations. The associated unfolding of the i-motif is driven by the application of the Metadynamics method. The release of two protons, which stabilize the hemi-protonated cytosine pairs in the native i-motif, can be identified as the initial step for the occurrence of the unfolding process. By a systematic analysis of the proton motion, we are able to validate a two-step deprotonation mechanism. Our findings are in excellent agreement to experimental results that have been recently published.

Graphical abstract: Deprotonation mechanism of a single-stranded DNA i-motif

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Supplementary files

Article information


Submitted
18 Feb 2014
Accepted
31 Mar 2014
First published
01 Apr 2014

RSC Adv., 2014,4, 17110-17113
Article type
Communication
Author version available

Deprotonation mechanism of a single-stranded DNA i-motif

J. Smiatek and A. Heuer, RSC Adv., 2014, 4, 17110
DOI: 10.1039/C4RA01420K

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