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Research Articles

Vibrational spectroscopy simulation of solvation effects on a G-quadruplex

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Pages 14248-14258 | Received 26 Oct 2022, Accepted 07 Feb 2023, Published online: 01 Mar 2023
 

Abstract

It is commonly believed that solvation effects on the vibrational properties of a solute are easily accounted for by simple rules of thumbs, that is, solvating a polar molecule in a polar medium has the only effect of red shifting all its spectroscopical features and, similarly, solvating a polar molecule in a nonpolar medium has the opposite effect. In this work, we use theoretical vibrational spectroscopy at quasi-classical and quantum approximate semiclassical level to gain atomistic insights about solvent–solute interactions for 2′-deoxyguanosine and the G-quadruplex. We employ the quasi-classical trajectory method to include full anharmonicity into our calculated spectra, and then introduce quantum nuclear effects by means of divide-and-conquer semiclassical spectroscopy calculations. Solvation is treated explicitly leading to a good reproducibility of the available experimental data and reliable predictions when an experimental reference is missing.

Communicated by Ramaswamy H. Sarma

Acknowledgement

F.G., R.C. and M.C. acknowledge financial support from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [grant agreement no. (647107)-SEMICOMPLEX-ERC2014-CoG]. D.M. acknowledges Università degli studi di Milano for funding his Ph.D scholarship.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Correction Statement

This article has been corrected with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.

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