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Information × Registration Number 0222U001680, 0121U111838 , R & D reports Title Computer simulations of the dynamics of a DNA double helix and its ion-hydration environment in an external electric field popup.stage_title Head Zdorevskyi Oleksii O., Кандидат фізико-математичних наук Registration Date 31-01-2022 Organization М.М.Bogolyubov Institute of Theoretical Physics of the National Academy of Sciences of Ukraine popup.description2 The aim of the present work is to study the dynamics of a DNA macromolecule under the action of an external electric field, as well as the interaction of DNA atomic groups with its ion-hydrate environment within modern computer simulation methods. The DNA macromolecule in a cell nucleus is situated in a solution, which consists mainly of water molecules and counterions. The composition of this solution plays a crucial role in the stabilization of DNA as a double helix, determines its shape, and also affects its stability. Accordingly, if the nature of this solution is somehow changed, it will affect all subsequent processes of DNA function in the cell, as well as the genetic information transfer processes. In the interaction of DNA with its ion-hydrate environment, two important aspects can be distinguished - interaction with counterions, as well as interaction with the hydration shell (water molecules). The interaction of the DNA macromolecule with counterions is usually studied experimentally by applying an external electric field to samples of DNA oligomers in an aqueous-ionic solution. Such methods allow the investigation of certain macroscopic characteristics of DNA salts, for example, the conductivity of the system. However, the available experimental methods do not allow to examine the processes taking place in the system at the molecular level. That is why computer modeling methods, particularly the molecular dynamics method, are becoming more and more popular for studying biological systems. Within this method, it became possible to track the microscopic motion of each particle of the macroscopic system, and, accordingly, to obtain all the structural parameters necessary to describe the state of the system. In the first part of the present work, classical all-atom molecular dynamics will be used to study the mechanics of the DNA macromolecule under the action of an external electric field. The system consisting of a DNA macromolecule in an aqueous-ionic s  Product Description popup.authors Bubon Tetiana Leonidivna popup.nrat_date 2022-03-09 Close