What is it about?

For the first time a theoretical study of the C·C* ↔ C*·C tautomerisation of the biologically important cytosine·cytosine* (C·C*) DNA mismatch via the asynchronous concerted double proton transfer (DPT) along two intermolecular N4H⋯N4 and N3H⋯N3 H-bonds into the C*·C mispair has been provided. It was shown that the C·C* ↔ C*·C tautomerisation via the DPT is assisted by the attractive O2⋯O2 van der Waals contact, that in contrast to two others N4H⋯N4 and N3H⋯N3 H-bonds exists along the entire intrinsic reaction coordinate (IRC) range.

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Why is it important?

Presented research enables to establish in details the physico-chemical mechanism of the tautomerisation of the C·C* DNA mispair through the double proton transfer along the intermolecular H-bonds followed by the rearrangement of the intermolecular specific contacts - antiparallel N4H⋯N4 (6.66 kcal mol−1), N3H⋯N3 (6.47 kcal mol−1) H-bonds and attractive O2⋯O2 van der Waals (vdW) contact (0.33 kcal mol−1).

Perspectives

This study shed light on the DPT tautomerisation in the unusual DNA base mispairs.

Ol'ha Brovarets'
Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine

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This page is a summary of: Atomistic nature of the DPT tautomerisation of the biologically important C·C* DNA base mispair containing amino and imino tautomers of cytosine: a QM and QTAIM approach, Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry, DOI: 10.1039/c3cp52644e.
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