Vibrational spectroscopy simulation of solvation effects on a G-quadruplex.
J Biomol Struct Dyn
; 41(23): 14248-14258, 2023.
Article
in En
| MEDLINE
| ID: mdl-36856120
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.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Vibration
Language:
En
Journal:
J Biomol Struct Dyn
Year:
2023
Document type:
Article
Affiliation country:
Italia