Vibrational spectroscopy simulation of solvation effects on a G-quadruplex

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

Keywords:

• Vibrational spectroscopy
• G-quadruplex
• semiclassical

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.

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Funding

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