How do Long Improper Purine-Purine Pairs of DNA Bases Adapt the Enzymatically Competent Conformation? Structural Mechanism and Its Quantum-Mechanical Grounds

O. O. Brovarets; D. M. Hovorun

doi:10.15407/ujpe60.08.0748

How do Long Improper Purine-Purine Pairs of DNA Bases Adapt the Enzymatically Competent Conformation? Structural Mechanism and Its Quantum-Mechanical Grounds

Authors

O. O. Brovarets Institute of Molecular Biology and Genetics, Nat. Acad. of Sci. of Ukraine, Institute of High Technologies, Taras Shevchenko National University of Kyiv
D. M. Hovorun Institute of Molecular Biology and Genetics, Nat. Acad. of Sci. of Ukraine, Institute of High Technologies, Taras Shevchenko National University of Kyiv

DOI:

https://doi.org/10.15407/ujpe60.08.0748

Keywords:

DNA biosynthesis, spontaneous transversion, large-amplitude rearrangement, conformational transition, Watson–Crick-like mispair, purine-purine DNA mismatch, MP2 and B3LYP, QTAIM

Abstract

Aimed at the answer the biophysically important question posed in the title of this article, we have first investigated, at the MP2/aug-cc-pVDZ//B3LYP/6-311++G(d,p) level of quantum-mechanical theory, the structural, energetic, and dynamic features of the acquisition of the enzymatically competent conformation by the incorrect А*·А(WC), G·A(WC), A*·G*(WC), and G*·G(WC) DNA base mispairs with the Watson–Crick (WC) geometry – active players on the field of spontaneous point mutagenesis. It is first shown that the characteristic time of these non-dissociative A*·A(WC)↔A*·Asyn(TF), G·A(WC)↔G·Asyn, A*·G*(WC)↔A*·G*syn, and G·G*(WC)↔G·G*syn conformational transitions is much less than the period of time that it is spent by a high-fidelity DNA-polymerase on the incorporation of one nucleotide into the DNA double helix.

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Published

2019-01-15

How to Cite

Brovarets, O. O., & Hovorun, D. M. (2019). How do Long Improper Purine-Purine Pairs of DNA Bases Adapt the Enzymatically Competent Conformation? Structural Mechanism and Its Quantum-Mechanical Grounds. Ukrainian Journal of Physics, 60(8), 748. https://doi.org/10.15407/ujpe60.08.0748

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Issue

Vol. 60 No. 8 (2015)

Section

Soft matter

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