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Investigation of the Behavior of Dioxadet Molecules in Water by Molecular Dynamics Simulation

  • CHEMICAL PHYSICS OF BIOLOGICAL PROCESSES
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Russian Journal of Physical Chemistry B Aims and scope Submit manuscript

Abstract

The behavior of dioxadet molecules in water is studied by molecular dynamics simulation. This substance has anticancer properties and is used in clinical practice. However, its properties have not yet been studied at the molecular level. This paper presents the first attempt at such a study. The dioxadet molecule was parametrized using various available services: ATB and SwissParam, as well as AmberTools in the standard form and with the use of additional quantum-chemical calculations. The obtained models are compared with each other. The number of hydrogen bonds of the molecule with water is calculated and hydrated water is analyzed. It is shown that the dioxadet molecules in water tend to be associated. All the models obtained show similar properties, but the quantitative characteristics differ noticeably. Further research is needed to select the best model. Molecule topology files are available for use.

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Funding

The authors acknowledge the core funding from the Russian Federal Ministry of Science and Higher Education (FWGF-2021-0002).

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Authors and Affiliations

  1. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    E. A. Yakush, A. V. Kim & N. N. Medvedev

  2. Novosibirsk State University, Novosibirsk, Russia

    E. A. Yakush & A. V. Kim

Authors
  1. E. A. Yakush
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  2. A. V. Kim
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  3. N. N. Medvedev
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Correspondence to N. N. Medvedev.

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ADDITIONAL INFORMATION

This article is part of the Materials of the X International Voevodsky Conference “Physics and Chemistry of Elementary Chemical Processes” (September 2022, Novosibirsk, Russia).

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Yakush, E.A., Kim, A.V. & Medvedev, N.N. Investigation of the Behavior of Dioxadet Molecules in Water by Molecular Dynamics Simulation. Russ. J. Phys. Chem. B 18, 252–257 (2024). https://doi.org/10.1134/S199079312401038X

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