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

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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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The article was received on 18 Feb 2014, accepted on 31 Mar 2014 and first published on 01 Apr 2014

Article type: Communication
DOI: 10.1039/C4RA01420K
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RSC Adv., 2014,4, 17110-17113

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    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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