title: [The simplest molecular model of 2'-deoxyribopolinucleotides sugar-phosphate backbone: quantum-chemical adequacy check].
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.
authors: I S
authors: IS
authors: Voĭteshenko
authors: R O
authors: RO
authors: Zhurakivs'kyĭ
authors: L A
authors: LA
authors: Bulavin
authors: D M
authors: DM
authors: Govorun
mesh_terms: D003854:Deoxyribonucleotides / Q000032:analysis / Q000737:chemistry*; D008958:Models, Molecular; D009005:Monosaccharides / Q000737:chemistry*; D009690:Nucleic Acid Conformation; D010710:Phosphates / Q000737:chemistry*; D011522:Protons; D011789:Quantum Theory; D012964:Sodium / Q000378:metabolism
chemical_list: D003854:Deoxyribonucleotides; D009005:Monosaccharides; D010710:Phosphates; D011522:Protons; D012964:Sodium