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Updated: May 29, 2026

Chemical Triphosphorylation of Oligonucleotides
Published on: June 2, 2022
[The simplest molecular model of 2'-deoxyribopolinucleotides sugar-phosphate backbone: quantum-chemical adequacy
Abstract:
The physical adequacy of the simplest molecular model "sugar residue (SR)--phosphate group (PG)--SR" of 2'-deoxyribopolinucleotides sugar-phosphate backbone is confirmed at DFT B3LYP/6-31++G(d,p) and DFT B3LYP/6-31G(d,p) of quantum-chemical methods. It is proved that complicacy of the model to the "SR-PG-SR-PG-SR" and higher levels does not noticeably change the numerical values of torsion angles. Also these angles depend negligibly on counterion nature (e.g. Na+ to Li+, K+ or Cs+ change) and transition from vacuum to continuum approximation with medium dielectrical values of 1.4, 24.9, and 78.4. It is shown that model loses its adequacy when PG is the end link.
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