Progetti in evidenza
Fondo Europeo Pesca(591 visite)
Fondazione Veronesi(Link esterno)
MFAG Grant(1101 visite)
Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (56 visite)
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
Tipo di articolo: Journal Article,
Impact factor: 5.245
Impact factor a 5 anni: 6.016
Parole chiave: Non disponibili.
Url: Non disponibile.
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.
*** IBB - CNR ***
Istituto di Biostrutture e Bioimmagini, CNR, Via Mezzocannone 16, I-80134 Napoli, Italy., Dipartimento di Chimica "G. Ciamician", Universita di Bologna , Bologna, Italy., Ecole Normale Superieure de Lyon, CNRS, UMR 5182, Universite de Lyon , 46 Allee d'Italie, F-69364 Lyon Cedex 07, France., LIDYL, CEA, CNRS, Universite Paris-Saclay , F-91191 Gif-sur-Yvette, France.,
Esporta in BibTeX Esporta in EndNote
Ultima modifica di Gennaro Angrisano in data Tuesday 16 May 2017, 16:28:45
56 visite. Ultima visita in data Tuesday 23 October 2018, 19:33:14
Nessun bando in corso.
Archivio Concorsi>>> (955 visite)
Nessun evento in programma.
Archivio Eventi>>> (885 visite)