Search academic texts

Information × Registration Number 0214U008781, 0114U005202 , R & D reports Title Development of the equipment for obtaining ion and X-ray microbundles using electrostatic accelerators and study of the radiation damages of the cells at the hadron therapy: a quantum-chemical investigation of the irradiated biological objects popup.stage_title Head Brovarets' Ol'ha Oleksandrivna, Registration Date 16-10-2014 Organization Institute of Molecular Biology and Genetics of NASU popup.description2 Aim of the project - quantum-chemical study of the heteroassociation by the hydrogen bonds of the methylated canonical DNA bases. Methods of investigation - novel methods, in particular quantum-mechanical (QM), of the computer simulation of a high level of complexity and Bader's topological analysis of the electron density (QTAIM). For the first time a complete family of the H-bonded m1Thy·m9Ade DNA base pairs in the canonical tautomeric forms, which accounts 32 structures that lie within the diapason of the relative Gibbs free energies of 0 - 16.96 kcal/mol under standard conditions, as well as a complete family of the heteroassociates m9Gua·m1Cyt, which consists of 26 structures in the range of relative Gibbs free energies of 0 - 36.77 kcal/mol under standard conditions. These results allow to interpret the mass-spectroscopic experiment. Product Description popup.authors Броварець Ольга Олександрівна Говорун Дмитро Миколайович popup.nrat_date 2020-04-02 Close