i-Motif DNA in isolated hemiprotonated cytosine dimers, studied using IR spectroscopy and theoretical calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00619871" target="_blank" >RIV/61388963:_____/25:00619871 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1039/D5CP00657K" target="_blank" >https://doi.org/10.1039/D5CP00657K</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d5cp00657k" target="_blank" >10.1039/d5cp00657k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

i-Motif DNA in isolated hemiprotonated cytosine dimers, studied using IR spectroscopy and theoretical calculations

Popis výsledku v původním jazyce

This study provides a comprehensive investigation of the structural and vibrational properties of protonated cytosine monomers and dimers. Experimental IRPD spectroscopy, combined with theoretical calculations, revealed distinct behaviors for monomers and dimers. We find that protonated cytosine monomers predominantly adopt the enol form in the gas phase, with a contribution from the keto form between 25% and 33%. For dimers, our computations predict a keto-enol configuration to be more stable than the keto-keto form by 1.5 kcal mol-1. However, experimentally, the keto-keto form emerged as the dominant structure. The theoretically most stable keto-enol configuration undergoes a structural reorganization in MD simulations with explicit methanol, forming the dynamically unstable neutral-keto-protonated-keto complex. This reorganization highlights the role of environmental factors in modulating tautomer populations.

Název v anglickém jazyce

i-Motif DNA in isolated hemiprotonated cytosine dimers, studied using IR spectroscopy and theoretical calculations

Popis výsledku anglicky

This study provides a comprehensive investigation of the structural and vibrational properties of protonated cytosine monomers and dimers. Experimental IRPD spectroscopy, combined with theoretical calculations, revealed distinct behaviors for monomers and dimers. We find that protonated cytosine monomers predominantly adopt the enol form in the gas phase, with a contribution from the keto form between 25% and 33%. For dimers, our computations predict a keto-enol configuration to be more stable than the keto-keto form by 1.5 kcal mol-1. However, experimentally, the keto-keto form emerged as the dominant structure. The theoretically most stable keto-enol configuration undergoes a structural reorganization in MD simulations with explicit methanol, forming the dynamically unstable neutral-keto-protonated-keto complex. This reorganization highlights the role of environmental factors in modulating tautomer populations.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

27

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

9980-9990

Kód UT WoS článku

001472669700001

EID výsledku v databázi Scopus

2-s2.0-105005562186