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The dynamics of the structured water molecules in the hydration shell of theDNA double helix is of paramount importance for the understanding of manybiological mechanisms. In particular, the vibrational dynamics of a water spinethat is formed in the DNA minor groove is the aim of the present study. Withinthe framework of the developed phenomenological model, based on the approach ofDNA conformational vibrations, the modes of H-bond stretching, backbonevibrations, and water translational vibrations have been established. Thecalculated frequencies of translation vibrations of water molecules vary from167 to 205 cm$^{-1}$ depending on the nucleotide sequence. The mode of watervibrations higher than the modes of internal conformational vibrations of DNA.The calculated frequencies of water vibrations have shown a sufficientagreement with the experimental low-frequency vibrational spectra of DNA. Theobtained modes of water vibrations are observed in the same region of thevibrational spectra of DNA as translation vibrations of water molecules in thebulk phase. To distinguish the vibrations of water molecules in the DNA minorgroove from those in the bulk water, the dynamics of DNA with heavy water wasalso considered. The results have shown that in the case of heavy water thefrequencies of vibrations decrease for about 10 cm$^{-1}$ that may be used inthe experiment to identify the mode of water vibrations in the spine ofhydration in DNA minor groove.

Low-frequency vibrations of water molecules in minor groove of the DNA double helix