Biopolymers and cell. Volume 20. № 1-2. 62-70.

A. L. Potyahaylo, A. V. Stepanyugin, S. P. Samijlenko, D. M. Hovorun

Proton acceptor and proton donor properties of modified nucleotide bases and their complexing ability: quantum chemical investigation

Summary

Proton acceptor and proton donor properties of 40 modified nucleotide bases have been investigated by the AM1 semiempirical quantum chemical method, proven to be rather good for such tasks and matters. Based on the data obtained, the orders of the acidity and basicity have been built. The authors have also concluded about the character of self- and hetero-association of some modified nucleotide bases and their specific interactions with both neutral and deprotonated carboxylic groups of amino acids in vacuum. Biological significance of these findings is briefly discussed.