Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models.
J Chem Theory Comput
; 12(9): 4430-9, 2016 Sep 13.
Article
in En
| MEDLINE
| ID: mdl-27529792
ABSTRACT
The optical spectra of 5-methylcytidine in three different solvents (tetrahydrofuran, acetonitrile, and water) is measured, showing that both the absorption and the emission maximum in water are significantly blue-shifted (0.08 eV). The absorption spectra are simulated based on CAM-B3LYP/TD-DFT calculations but including solvent effects with three different approaches (i) a hybrid implicit/explicit full quantum mechanical approach, (ii) a mixed QM/MM static approach, and (iii) a QM/MM method exploiting the structures issuing from molecular dynamics classical simulations. Ab-initio Molecular dynamics simulations based on CAM-B3LYP functionals have also been performed. The adopted approaches all reproduce the main features of the experimental spectra, giving insights on the chemical-physical effects responsible for the solvent shifts in the spectra of 5-methylcytidine and providing the basis for discussing advantages and limitations of the adopted solvation models.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Water
/
Cytidine
Language:
En
Journal:
J Chem Theory Comput
Year:
2016
Document type:
Article
Affiliation country:
Italy