title: [Conformational variety and physical properties of the 1,2-dideoxyribofuranose-5-phosphate, the model DNA monomer structural unit].
abstract: The results of exhaustive quantum-mechanical conformational analysis of 1,2-dideoxyribofuranose-5-phosphate molecule, the model DNA backbone structural unit, are presented. As many as 282 conformations with the relative Gibbs energies from 0 to 8.9 kcal/mole have been obtained at the MP2/cc-pVTZ // DFT B3LYP/cc-pVTZ theory level. Among them seven structures are similar to those of the DNA backbone in its AI, BI and ZII forms, while the B-DNA-like conformation has the lowest Gibbs energy (deltaG = 3.3 kcal/mole). It is shown that the relaxed force constants values for conformational parameters of all DNA-like conformations satisfy inequality K gamma > K alpha > K epsilon > K beta.
authors.forename: T Iu
authors.initials: TIu
authors.lastname: Nikolaienko
authors.forename: L A
authors.initials: LA
authors.lastname: Bulavin
authors.forename: D M
authors.initials: DM
authors.lastname: Hovorun
authors.forename: O O
authors.initials: OO
authors.lastname: Mysiura
mesh_terms: D004247:DNA / Q000737:chemistry*; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D009711:Nucleotides / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: C561134:1,2-dideoxyribofuranose-5-phosphate; D009711:Nucleotides; D004247:DNA