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The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (91 visite)

Improta R, Barone V

Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.

Tipo di articolo: Journal Article,

Impact factor: 2.37

Impact factor a 5 anni: 2.346


Parole chiave: Excited States, Nucleic Acids, Quantum Mechanical Calculations, Time Dependent Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449119530&partnerID=40&md5=30e518381f7274b6a01234a57a2ad623

The effect substitutions at nitrogen atom 1 of thymine and nitrogen atom 9 of adenine have on lowest energy excited electronic states has been studied by means of time-dependent PBE0 calculations in aqueous solution. In agreement with the experimental indications, the vertical excitation energy of the bright state of 1,methyl-thymine, thymine nucleoside and thymine nucleotide is red-shifted with respect to that of thymine. Deoxyribose and deoxyribose-phosphate substituents affect mainly the lowest energy dark state of adenine and thymine, slightly increasing their oscillator strength. The excited states of 9, methyl-adenine and 1, methyl-thymine have also been studied by using the recently developed M052X, CAM-B3LYP and LC-ωPBE density functionals. The computed VEE are in good agreement with those obtained by using PBE0, which, however, provides values closer to the experimental band maximum. © 2008 Springer-Verlag.
*** IBB - CNR ***

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
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Hare, P. M., Crespo-Hernandez, C., Kohler, B., (2007) Proc Nat Acad Sci USA, 104, p. 435

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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
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Improta R, Santoro F, Blancafort L
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Improta R, Barone V
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Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.
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Avitabile C, Accardo A, Ringhieri P, Morelli G, Saviano M, Montagner G, Fabbri E, Gallerani E, Gambari R, Romanelli A
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (127 visite)
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (108 visite)
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (97 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
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Roviello GN, Musumeci D, D'Alessandro C, Pedone C
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Improta R, Vitagliano L,  Esposito L
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Zanoli LM, Spoto G
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Poletto M, Vascotto C, Scognamiglio PL, Lirussi L, Marasco D, Tell G
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
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J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
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Avitabile C, Saviano M, D'Andrea LD, Bianchi N, Fabbri E, Brognara E, Gambari R, Romanelli A
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Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (89 visite)
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Improta R, Vitagliano L, Esposito L
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Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
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Roviello GN, Musumeci D, Bucci EM, Pedone C
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Eur Biophys J (ISSN: 0175-7571, 1432-1017), 2011 Sep; 40: N/D-N/D.
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (75 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
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Roviello GN, Ricci A, Bucci EM, Pedone C
* Synthesis, biological evaluation and supramolecular assembly of novel analogues of peptidyl nucleosides (456 visite)
Mol Biosyst (ISSN: 1742-206x, 1742-2051, 1742-2051electronic), 2011 May; 7(5): 1773-1778.
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Moccia M, Roviello GN, Bucci EM, Pedone C, Saviano M
* Synthesis of a l-lysine-based alternate alpha, epsilon-peptide: A novel linear polycation with nucleic acids-binding ability (126 visite)
Int J Pharm International Journal Of Pharmaceutics (ISSN: 0378-5173, 1873-3476), 2010 Sep 15; 397(1-2): 179-183.
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Roviello GN, Musumeci D, Pedone C, Bucci EM
* Synthesis, Characterization And Hybridization Studies Of An Alternate Nucleo-Epsilon/Gamma-Peptide: Complexes Formation With Natural Nucleic Acids (100 visite)
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2010 Jan; 38(1): 103-111.
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (80 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
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Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (93 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (83 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (98 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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Zanoli L, Dagata R, Spoto G
* Surface plasmon-based optical detection of DNA peptide nucleic acids (109 visite)
Minerva Biotecnol (ISSN: 1120-4826), 2008; 20(4): 165-174.
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (79 visite)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (80 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
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Roviello GN, Musumeci D, Moccia M, Castiglione M, Sapio R, Valente M, Bucci EM, Perretta G, Pedone C
* Dabpna: Design, Synthesis And Nucleic Acids Binding Studies (101 visite)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1525-7770), 2007; 26(10-12): 1307-1310.
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Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (85 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (90 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
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Borgatti M, Finotti A, Romanelli A, Saviano M, Bianchi N, Lampronti I, Lambertini E, Penolazzi L, Nastruzzi C, Mischiati C, Piva R, Pedone C, Gambari R
* Peptide nucleic acids (PNA)-DNA chimeras targeting transcription factors as a tool to modify gene expression (123 visite)
Curr Drug Targets (ISSN: 1389-4501), 2004 Nov; 5(8): 735-744.
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Cortesi R, Mischiati C, Borgatti M, Breda L, Romanelli A, Saviano M, Pedone C, Gambari R, Nastruzzi C
* Formulations for natural and peptide nucleic acids based on cationic polymeric submicron particles (92 visite)
The Aaps Journal (ISSN: 1522-1059, 1550-7416), 2004 Jan 20; 6(1): N/D-N/D.
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Gambari R, Borgatti M, Romanelli A, Capasso D, Saviano M, Bianchi N, Lampronti I, Mischiati C, Pedone C
* Transcription factor decoy (TFD) activity of peptide nucleic acids (PNA)-DNA chimeras (85 visite)
International Journal Of Molecular Medicine (ISSN: 1107-3756), 2003; 12(Supplement1): N/D-N/D.
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36 Records (30 escludendo Abstract e Conferenze).
Impact factor totale: 185.552 (169.233 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 193.86 (173.953 escludendo Abstract e Conferenze).







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