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Ol'ha O. Brovarets' and Dmytro M. Hovorun Atomistic understanding of the C·T mismatched DNA base pair tautomerization via the DPT: QM and QTAIM computational approaches Journal of Computational Chemistry 34

Version of Record online: 16 AUG 2013 | DOI: 10.1002/jcc.23412

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The tautomerization of the cytosine·thymine (C·T) mismatched DNA base pair with cis-oriented N1H glycosidic bonds into the C*·T* mispair occurs via the concerted and asynchronous double proton transfer (DPT). The C·T [LEFT RIGHT ARROW] C*·T* tautomerization through the DPT is assisted by the O2…O2 van der Waals contact. The nine key points, describing the evolution of the C·T [LEFT RIGHT ARROW] C*·T* tautomerization, are detected and completely investigated along the intrinsic reaction coordinate.

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