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Information × Registration Number 0318U004082, 0117U003429 , R & D reports Title Computer simulation of the structure and dynamics of DNA in different environmental conditions popup.stage_title Комп'ютерне моделювання структури та динаміки ДНК в різних зовнішніх умовах Head Volkov Sergej Naumovych, Registration Date 03-04-2018 Organization Bogolyubov Institute of Theoretical Physics NAS of Ukraine popup.description2 In the framework of the project, with the help of quantum-chemical calculations, the mechanism of occurrence of point mutations that are formed as a result of tautomeric transformations of the bases of complementary pairs of DNA is considered, and the validity of the proposed mechanism is proved by the estimation of the probability of their occurrence. The ability of molecules of hydrogen peroxide to block the processes of reading genetic information and to destroy the DNA molecule with the use of radiation therapy is shown. The method of molecular dynamics was used to study the dynamics and distribution of various counterions in a DNA double helix fragment with explicit consideration of water. t has been shown that at least two hydration shells of counterions are changed. The nature of the dehydrated state of the counterion is dependent on its localization relative to the atomic groups of the double helix of the DNA. The calculations were performed on the Grid-cluster of the ITF NAS of Ukraine and on the HT-CONDOR cluster through the virtual organization BITP. The results are original and have no analogues in Ukraine. Product Description popup.authors Волков Сергій Наумович Крячко Євген Сергійович П'ятницький Дмитро Валерійович Перепелиця Сергій Миколайович popup.nrat_date 2020-04-02 Close