Leonid Gorb

TL;DR: An analysis of the energetic parameters of the local minima suggests that rare AT base pair conformation is not populated due to the shallowness of this minimum, which completely disappears from the Gibbs free energy surface.

TL;DR: In this article, the first quantum chemical analysis of the metal-assisted tautomerization of exocyclic amino groups of nucleobases was performed, and it was shown that metalation significantly increases the protonation energy of the aromatic rings of the nucleobase rings by about 30−34 kcal/mol for the PtII adduct and by about 10−14 kcal/m for the Hg II adduct.

TL;DR: In this paper, the binding of hydrated zinc and magnesium group divalent cations to the N7 position of purine nucleotides was investigated by ab initio quantum chemical calculations.

TL;DR: The complete and consistent set of reversible redox values determined in this work for the DNA constituents is expected to be of considerable value to those studying charge and electronic energy transfer in DNA.

TL;DR: Ionization energy thresholds for the canonical DNA and RNA bases both in the gas phase and in aqueous solution at HF and MP2 levels of theory using standard 6-31++G(d,p) basis were calculated in this article.