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SUMMARY:Electronic structure and stability of complexes Ag+ with nucleotid
 e base pairs
DTSTART;VALUE=DATE-TIME:20260922T135000Z
DTEND;VALUE=DATE-TIME:20260922T135500Z
DTSTAMP;VALUE=DATE-TIME:20260914T013449Z
UID:indico-contribution-498@indico.bitp.kiev.ua
DESCRIPTION:Speakers: Yevhen Osokin (Bogolyubov Institute for Theoretical 
 Physics)\nMetallized DNA is of considerable interest due to its potential 
 application in molecular electronics. Therefore\, the fundamental properti
 es of this system are of paramount interest\, in particular those related 
 to electronic structure and dynamics of metallized base pairs. In this wor
 k\, two different structural motifs of Ag-DNA known from the experiment [1
 \,2] were investigated: one that preserves Watson-Crick base pairing with 
 Ag⁺ ions included in the base pairs (based on experiment [1])\, and the 
 other that breaks the base pairing (based on experiment [2]). The fundamen
 tal questions concerning their relative energetic stability and thermodyna
 mics of formation were considered. To answer these questions the detailed 
 quantum-chemical calculations were performed at the DFT level using the B3
 LYP functional in the Gaussian 03 software package. Ag+ ions were describe
 d by the Def2-TZVP basis set with effective core potential (ECP). Nucleoti
 de base atoms were described by the all-electron basis set 6-311++G(d\, p)
 . Solvation effects of the aqueous environment were taken into account usi
 ng the SMD model. Dispersion corrections were taken into account using met
 hod Grimme's of D3. This calculation method for the studied systems was ch
 osen based on the results of our previous work [3]. Several sets of system
 s were investigated\, both with and without Ag+\, including purine-Ag-puri
 ne\, pyrimidine-Ag-pyrimidine\, 7-deazapurine-Ag-pyrimidine\, and canonica
 l Watson-Crick base pairs. The highest thermodynamic stability was demonst
 rated by the neutral complex [7-deazaguanine(N1)-Ag+-cytosine(N3)]0\, whic
 h outperforms its canonical counterpart [guanine(N1)-Ag+-cytosine(N3)]0. A
 nalysis of the calculated IR and Raman vibrational spectra revealed pronou
 nced spectral changes that can be used to characterize the presence of Ag
 ⁺ ions in the DNA double helix. In particular\, vibrations associated wi
 th the motion of Ag⁺ ions were detected in the low-frequency region (\n\
 nhttps://indico.bitp.kiev.ua/event/18/contributions/498/
LOCATION:Bogolyubov Institute for Theoretical Physics Conference Hall
URL:https://indico.bitp.kiev.ua/event/18/contributions/498/
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