Home Research Locations About us Organization Staff Contacts Education Login Documents IT
Projects highlights


ISTAPCA (836 views)



Fondazione Veronesi

Fondo Europeo Pesca (248 views)

 INMiND (912 views)

 PRIN (1016 views)

 eHealthNet (839 views)

  Ponrec (794 views)

MFAG Grant (862 views)


 |<  < >  >| 

    Export to BibTeX    Export to EndNote

Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (10 views)

Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R

J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.

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.

Affiliations ▼
*** IBB - CNR Affiliation

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.,

Details ▼
Impact factor: 5.31, 5-year impact factor: 6.205

Paper type: Journal Article,

Keywords: Not available.

Url: Not available.

References ▼
Not available.

Related activities ▼
General purpose GPU software development (882 views)

Related papers ▼
3D Non-Local Means denoising via multi-GPU (public domain) (83 views)
A novel fully integrated handheld gamma camera (restricted access) (81 views)
A Novel Multiparametric Approach to 3D Quantitative MRI of the Brain (public domain) (100 views)
Advances in brain imaging: a new ethical challenge (public domain) (109 views)
An Ontology Approach for Classification of Abnormal White Matter in Patients with Multiple Sclerosis (restricted access) (94 views)
An Ontology-Based Technique for Validation of MRI Brain Segmentation Methods (restricted access) (80 views)
Assessment of scanner performance and normalization of estimated relaxation rate values (restricted access) (70 views)
Automated segmentation of multispectral brain MR images (restricted access) (61 views)
Automated Separation of Gray and White Matter from MR Images of the Human Brain (restricted access) (55 views)
Complication Probability Models for Radiation-Induced Heart Valvular Dysfunction: Do Heart-Lung Interactions Play a Role? (public domain) (63 views)
Display of Fused Images: Methods, Interpretation, and Diagnostic Improvements (restricted access) (93 views)
Evidence for Microvascular Dysfunction in Hypertrophic Cardiomyopathy New Insights From Multiparametric Magnetic Resonance Imaging (public domain) (54 views)
Inhibition of Aβ Amyloid Growth and Toxicity by Silybins: The Crucial Role of Stereochemistry (public domain) (9 views)
Medical Image File Formats (public domain) (61 views)
Method of generating 2D or 3D maps of MRI T1 and T2 relaxation times (public domain) (57 views)
MIFileFormats (public domain) (41 views)
Optimization of Tagged MRI for Quantification of Liver Stiffness Using Computer Simulated Data (public domain) (53 views)
Quantitation of left ventricular asynchrony on radionuclide angiography phase image (restricted access) (50 views)
Segmentation of magnetic resonance brain images through discriminant analysis (restricted access) (76 views)
Software for computerised analysis of cardiotocographic traces (restricted access) (80 views)
White matter lesion extension to automatic brain tissue segmentation on MRI (restricted access) (70 views)

Related bibliography ▼

Content: [X]

Authors: [X]
AND Paper type: [X]

AND Start date: End date: [X]   AND Site:    AND  IBB affiliation

[Clear form]

<=2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014 2015 2016 2017   ALL YEARS

Sort by: date    title    journal    authors      impact factor

* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (57 views)
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.

View    Export to BibTeX    Export to EndNote    Upload PDF

2 Records (1 excluding Abstracts and Conferences).
Total impact factor: 5.897 (2.775 excluding Abstracts and Conferences).
Total 5-year impact factor: 5.936 (2.794 excluding Abstracts and Conferences).

Your bibliography query: (([btitle, keywords, abstract] COMPUTING AND [btitle, keywords, abstract] ABSORPTION AND [btitle, keywords, abstract] EMISSION AND [btitle, keywords, abstract] SPECTRA)) AND NOT [id] = 53471

Last modified by Gennaro Angrisano on Tuesday 16 May 2017, 16:28:45
10 views. Last viewed on Thursday 14 September 2017, 13:17:54

Webmaster and developer: Marco Comerci
For problems and suggestions: adminibb.cnr.it
Last updated: Wednesday 20 September 2017, 10:43:29