The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study

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The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (86 visite)

Santoro F, Barone V, Lami A, Improta R

Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.

Tipo di articolo: Journal Article,

Impact factor: 3.454

Impact factor a 5 anni: 3.859

Parole chiave: Adenine, Guanine, Water, Article, Chemistry, Dimerization, Quantum Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77951951282&partnerID=40&md5=58cacf41e0f9720b0b1625c8cbffafb2

The excited-state behavior in the Franck-Condon (FC) region of the d(ApG) and d(GpA) dinucleoside monophosphate (A = adenine, G = guanine) is investigated in aqueous solution by means of time-dependent Density Functional Calculations, including solvent effects by the Polarizable Continuum Model and using three different functionals, i.e. PBE0, M052X, and CAM-B3LYP. Our analysis, focussed mainly on the two stacked dimers formed by 9-methyl-adenine and 9-methyl-guanine in the same arrangement as in the B structure of DNA (AG and GA), provides absorption and ECD spectra in very good agreement with their experimental counterparts. The sequence dependence of the dinucleoside excited-state properties is fully reproduced and it is explained on the grounds of the different interactions among the nucleobases' frontier orbitals existing in AG and GA. Our calculations predict that the 9Me-G → 9Me-A charge transfer (CT) excited state is, at least, as stable as the lowest energy bright state of the dimers and that it is more stable than the intra-strand CT state in the (9Me-A)2 stacked dimer. On the other hand, in AG and GA the 9Me-G → 9Me-A CT state is significantly coupled to the dimer bright excited states and deviations from the decay rate predicted on the ground of the Marcus Theory are possible. © 2010 The Owner Societies.

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Frisch, M. J., (2009) GAUSSIAN 09, Revision A. 02, , Gaussian Inc., Wallingford CT

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* PNA zipper as a dimerization tool: development of a bZip mimic (108 visite)
Pensato S, Renda M, Leccia F, Saviano M, D'Andrea LD, Pedone C, Pedone PV, Romanelli A
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 May; 93(5): 434-441.
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* Gadd45beta dimerization does not affect MKK7 binding (83 visite)
Tornatore L, Montil SM, Marasco D, Dathan N, Vitale RM, Benedetti E, Pedone C, Papa S, Franzoso G, Ruvo M
Adv Exp Med Biol (ISSN: 0065-2598, 0065-2598print), 2009; 611: 367-368.
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* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (65 visite)
Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
New Journal Of Chemistry, 2009; 33: 991-991.
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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (71 visite)
Improta R, Ferrante C, Bozio R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
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* Structure and dimerization of the teleost transmembrane immunoglobulin region (108 visite)
Merlino A, Varriale S, Coscia MR, Mazzarella L, Oreste U
Journal Of Molecular Graphics & Modelling (ISSN: 1093-3263), 2008 Oct; 27(3): 401-407.
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* PNA zipper: inducing dimerization of the basic region of a bZip protein by a PNA duplex (63 visite)
Pensato S, Saviano M, Renda M, Leccia F, Pedone P, Pedone C, Romanelli A
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
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* CdO thin films: A study of their electronic structure by electron spin resonance spectroscopy (72 visite)
Gulino A, Tabbì G
Appl Surf Sci (ISSN: 0169-4332), 2005; 245(1-4): 322-327.
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* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (91 visite)
Improta R, Barone V
Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
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* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (85 visite)
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
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* Comparison of control of Listeria by nitric oxide redox chemistry from murine macrophages and no donors: Insights into listeriocidal activity of oxidative and nitrosative stress (97 visite)
Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
Free Radic Biol Med Free Radical Biology And Medicine (ISSN: 0891-5849, 0891-5849linking), 2001 Feb 1; 30(3): 268-276.
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Erratum: Solid state and solution conformation of 6-{4-[N-tert- butoxycarbonyl-N-(N'-ethyl)propanamide]imidazolyl}-6- deoxycyclomaltoheptaose: Evidence of self-inclusion of the boc group within the β-cyclodextrin cavity (European Journal of Organic Chemistry (2000) (1065-1076)) (102 visite)
Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
Eur J Org Chem (ISSN: 1434-193x), 2000; (12): 2345-2345.
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34 Records (31 escludendo Abstract e Conferenze).
Impact factor totale: 189.074 (182.111 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 226.821 (219.201 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Chemistry" OR [btitle] "Dimerization" OR [btitle] "Quantum Theory" OR [btitle] "electronic") AND NOT [id] = 8961)

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Ultima modifica di Marco Comerci in data Wednesday 26 March 2014, 9:29:57
86 visite. Ultima visita in data Monday 17 September 2018, 19:02:55

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