Theoretical Study of Isotope and Cation Binding Effects on the Hydration of BDNA

[摘要] Theoretical studies of the sodium cation binding and the isotope hydration effects on the static model compound B-DNA have been qualitatively elucidated by using empirical potential energy functions. In the first place, the sodium cations bound to phosphate anions and their hydration scheme have been optimized and have given a reasonable agreement with other theoretical results and experimental studies. In the second stage, the isotope effect on the hydration through the substitution of D2O for H2O has been carried out by the same procedure. The stabilization of B-DNA has been explained and compared in terms of the sodium cation binding to phosphate anions and its hydration in both cases of H2O and D2O.

[学科分类] 化学（综合）