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SUMMARY:Quantum-Chemical Study of the Interactions between DNA Phosphate G
 roups and Monovalent Ions
DTSTART;VALUE=DATE-TIME:20260922T135500Z
DTEND;VALUE=DATE-TIME:20260922T140000Z
DTSTAMP;VALUE=DATE-TIME:20260914T074410Z
UID:indico-contribution-529@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Dmytro Piatnytskyi (Bogolyubov Institute for Theoret
 ical Physics)\nThe complexes of monovalent ions (Li$^+$\, Na$^+$\, K$^+$) 
 with DNA phosphate groups are considered in the present work. The complexe
 s are studied from the simplest to the more complicated ones. In addition\
 , chloride ions (Cl$^-$) and water molecules are introduced to make the co
 mplexes more realistic. Optimized geometries\, interaction energies\, and 
 vibrational spectra are calculated using density functional theory method 
 (DFT) within the framework of the Gaussian 03 software package.\nIt is sho
 wn that the lithium ion has a tetrahedral hydration shell. The calculated 
 interaction energies show that complexes containing Li$^+$ and two phospha
 te groups are energetically more stable than the corresponding complexes c
 ontaining sodium or potassium ions. IR and Raman spectra are obtained\, an
 d all the main vibrational modes are identified. Some of the calculated vi
 brational modes are in good agreement with experimental data.\nThe results
  of the present work may play a crucial role in understanding the possible
  condensation of DNA molecules in solution in the presence of Li$^+$ ions\
 , as suggested by some recent molecular dynamics calculations.\n\nAcknowle
 dgements: The study was supported by National Research Foundation of Ukrai
 ne (project No 2025.07/0355).\n\nhttps://indico.bitp.kiev.ua/event/18/cont
 ributions/529/
LOCATION:Bogolyubov Institute for Theoretical Physics Conference Hall
URL:https://indico.bitp.kiev.ua/event/18/contributions/529/
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