Mathematical Modeling

Proton reaction path in base pairs of DNA molecule according to the Complete Active Space Self-Consistent Field method

K. V. Simon^a, A. V. Tulub<sup>b

a</sup> Ioffe Institute, St. Petersburg, Russia
^b Saint Petersburg State University, Russia

Abstract: The double proton transfer reaction paths in AT and CG base pairs of DNA molecule are calculated in the Complete Active Space Self-Consistent Field method and compared with the same paths in Density Functional Theory with B3LYP approximation approach. We found that an essential increase of an activation energy, which significantly reduces the probability of spontaneous mutations in DNA via double proton transfer. There exist two transition points on the singlet potential energy surface divided by a flat region for GC base pair. The applicability of various quantum-chemical methods for description of double proton transfer reactions was discussed.

Key words: proton transfer, DNA, base pairs, ab initio CASSCF method.

Received 08.02.2023, 20.02.2023, Published 26.02.2023

Language: English

DOI: 10.17537/2023.18.33