Raman Optical Activity as a Tool to Monitor Polynucleotide Conformation in Solutions
- 1Institute of Organic Chemistry and Biochemistry Academy of Sciences Prague Czech Republic
- 2Institute of Physics, Faculty of Mathematics and Physics Charles University Prague Czech Republic
- 3Department of Optics Faculty of Sciences Palacký University Olomouc Olomouc Czech Republic
Abstract
The reactivity and function of biopolymers depend on their structure and flexibility. There is a limited number of methods that can be used for their studies in solutions. Among them, Raman optical activity (ROA) provides excellent sensitivity to conformational changes. So far, ROA studies of nucleic acid systems are relatively rare because of the complexity of these molecules and difficulties in interpretation of the spectra. To explore the link between spectral shapes and the structure, and to advance the experimental and computational methodologies, we measured Raman and ROA spectra of four oligonucleotides (polyA, polyC, polyG, and polyU) in a wide wavenumber range. Molecular dynamics (MD) and density functional theory (DFT) were used for the spectra simulations. Temperature‐dependent vibrational spectral changes are consistent with melting curves obtained from electronic circular dichroism (ECD). The results show that the spectra well‐reflect molecular geometry, including changes caused by temperature variation. Comparison of theoretical and experimental Raman and ROA intensities appears as a convenient way to validate and potentially develop MD force fields; the RNA.Shaw force field provided results superior to the RNA.OL3 one. The combined spectroscopic and computational methodology thus can be used as a powerful means to study solution properties of nucleic acids.
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BibTeX
@article{kkadan2026raman,
title = {{Raman Optical Activity as a Tool to Monitor Polynucleotide Conformation in Solutions}},
author = {Mohammed Siddhique Para Kkadan and Josef Kapitán and Jiří Kessler and Ondřej Zapletal and Valery Andrushchenko and Petr Bouř},
journal = {Chemistry (Weinheim an Der Bergstrasse, Germany)},
year = {2026},
month = jul,
doi = {10.1002/chem.71445},
url = {https://doi.org/10.1002/chem.71445},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Raman Optical Activity as a Tool to Monitor Polynucleotide Conformation in Solutions
AU - Mohammed Siddhique Para Kkadan
AU - Josef Kapitán
AU - Jiří Kessler
AU - Ondřej Zapletal
AU - Valery Andrushchenko
AU - Petr Bouř
PY - 2026
DA - 2026/07/29
JO - Chemistry (Weinheim an Der Bergstrasse, Germany)
DO - 10.1002/chem.71445
UR - https://doi.org/10.1002/chem.71445
AB - The reactivity and function of biopolymers depend on their structure and flexibility. There is a limited number of methods that can be used for their studies in solutions. Among them, Raman optical activity (ROA) provides excellent sensitivity to conformational changes. So far, ROA studies of nucleic acid systems are relatively rare because of the complexity of these molecules and difficulties in interpretation of the spectra. To explore the link between spectral shapes and the structure, and to advance the experimental and computational methodologies, we measured Raman and ROA spectra of four oligonucleotides (polyA, polyC, polyG, and polyU) in a wide wavenumber range. Molecular dynamics (MD) and density functional theory (DFT) were used for the spectra simulations. Temperature‐dependent vibrational spectral changes are consistent with melting curves obtained from electronic circular dichroism (ECD). The results show that the spectra well‐reflect molecular geometry, including changes caused by temperature variation. Comparison of theoretical and experimental Raman and ROA intensities appears as a convenient way to validate and potentially develop MD force fields; the RNA.Shaw force field provided results superior to the RNA.OL3 one. The combined spectroscopic and computational methodology thus can be used as a powerful means to study solution properties of nucleic acids.
SN - 0947-6539
SN - 1521-3765
ER -