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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 (63 visite)

Santoro F, Barone V, Improta R

J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.

Tipo di articolo: Journal Article,

Impact factor: 8.58

Impact factor a 5 anni: 8.805


Parole chiave: Adenine-Thymine, Aqueous Solutions, Base Stacking, Dft Study, Double Strands, Emission Process, Equilibrium Structures, Excimers, Excited-State Decay, Quantum Mechanical Method, Realistic Model, Tetramers, Charge Transfer, Genes, Ion Exchange, Monomers, Nucleic Acids, Oligomers, Proton Transfer, Excited States, 9 Methyladenine, Dna A, Double Stranded Dna, Methylthymine, Thymine Derivative, Unclassified Drug, Absorption, Article, Behavior, Energy, Proton Transport, At Rich Sequence, Base Composition, Chemical, Molecular, Nucleic Acid Conformation,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350307204&partnerID=40&md5=4522b4dada8d1527207f5dc280b49253

By exploiting some of the most recent advances in the quantum mechanical methods, we have been able to analyze the behavior of the lowest energy excited states of A-T B-DNA using a realistic model, namely a double strand tetramer formed by two thymine-adenine stacked pairs in aqueous solution. The equilibrium structure of the lowest energy bright and dark excited states has been determined and their main properties disclosed. On this ground, our study provides a detailed atomistic picture of the excited state decay and of the emission process, and it highlights the specific roles of base stacking and pairing. While absorption involves excited states delocalized over different stacked bases, emission mainly takes place from individual monomers and it is dominated by thymine bases. We show that fast "monomer-like" excited state decay routes are operative also in the double strand. On the other hand, the long living components of the excited state population of (dA)·(dT) oligomers correspond to a dark excimer produced by intermonomer charge transfer between two stacked adenine bases, whereas adenine-thymine proton transfer plays a minor role in the excited state decay. © 2009 American Chemical Society.
*** IBB - CNR ***

Istituto Per I Processi Chimico-Fisici - CNR, Area Della Ricerca del CNR, Via Moruzzi, 1, I-56124 Pisa, Italy

Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini - CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
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Kwok, W. -M., Ma, C., Phillips, D. L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905

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Marian, C. M., (2005) J. Chem. Phys., 122, p. 104314

Chen, H., Li, S. H., (2006) J. Chem. Phys., 124, p. 154315

Shukla, M. K., Leszczynski, J., (2008) J. Phys. Chem. B, 112, pp. 5139-5151

Marian, C. M., (2007) J. Phys. Chem. A, 111, pp. 1545-1553

Eisinger, J., Gu ron, M., Shulman, R. G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, pp. 1015-1020

Yanai, T., Tew, D. P., Handy, N. C., (2004) Chem. Phys. Lett., 393, pp. 51-55

Lange, A. W., Rohrdanz, M. A., Herbert, J. M., (2008) J. Phys. Chem. B, 112, p. 6304

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Frisch, M. J., (2006) Gaussian Development Version GDV, , version F. 02

Karlstr m, G., Lindh, R., Malmqvist, P. -A., Roos, B. O., Ryde, U., Veryazov, V., Widmark, P. -O., Seijo, L., (2003) Comput. Mater. Sci., 28, pp. 222-239

Kwok, W. M., Ma, C., Phillips, D. L., (2008) J. Am. Chem. Soc., 130, pp. 5131-5139

Starikov, E. B., (2003) Philos. Mag. Lett., 93, pp. 699-708

Lewis, J. P., Cheatham III, T. E., Starikov, E. B., Wang, H., Sankey, O. F., (2003) J. Phys. Chem. B, 107, pp. 2581-2587

Dewey, T. G., Turner, D. H., (1979) Biochemistry, 18, pp. 5757-5762

Martinez, J. M., Elmroth, S. K. C., Kloo, L., (2001) J. Am. Chem. Soc., 123, p. 12279

Johnson, A. T., Wiest, O., (2007) J. Phys. Chem. B, 111, pp. 14398-14404

Law, Y. K., Azadi, J., Crespo-Hernandez, C. E., Olmon, E., Kohler, B., (2008) Biophys. J., 94, pp. 3590-3600

Conwell, E. M., McLaughlin, P. M., Bloch, S. M., (2008) J. Phys. Chem. B, 112, pp. 2268-2272

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Contiene: [X]      Estesa  

Autori: [X]   E Tipo di lavoro: [X]

E Data iniziale: Data finale: [X]   E Sede:  E    Affiliazione IBB   [Pulisci modulo]

* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (58 visite)
Dargiewicz M, Biczysko M, Improta R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (72 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.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* 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 (69 visite)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (51 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 (56 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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* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (60 visite)
Mercier Y, Santoro F, Reguero M, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
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The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (58 visite)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (50 visite)
Santoro F, Barone V, Improta R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
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* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (62 visite)
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
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9 Records (8 escludendo Abstract e Conferenze).
Impact factor totale: 31.589 (28.43 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 32.577 (29.74 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Adenine-Thymine" OR [btitle] "Aqueous Solutions" OR [btitle] "Base Stacking" OR [btitle] "Dft Study" OR [btitle] "Double Strands") AND NOT [id] = 9105)







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