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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

27

Issue of the periodical within the volume

19

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

9980-9990

UT code for WoS article

001472669700001

EID of the result in the Scopus database

2-s2.0-105005562186