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Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (87 visite)

Improta R

Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.

Tipo di articolo: Journal Article, Research Support, Non-U. S. Gov'T,

Impact factor: 5.731

Impact factor a 5 anni: 5.635


Parole chiave: Density Functional Calculations, Excited States, Optical Spectra, Quadruplex, Charge Transfer, Continuum Mechanics, Density Functional Theory, Dimers, Electronic Properties, Monomers, Quantum Theory, Solvents, Topology, Absorption And Fluorescence Spectra, Electronic Circular Dichroism, Electronic Excited State, Polarizable Continuum Model, Quantum-Mechanical Calculation, Quantum-Mechanical Study, Positive Ions,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902964600&partnerID=40&md5=e5609a4946c1249ebc6b6f499a5559ad

Herein, a full quantum mechanical study, in solution, of several models of guanine-quadruplex helices, both parallel and antiparallel, containing up to eight guanine residues, in their electronic excited state is reported. By exploiting TD-DFT calculations and including solvent effects by the polarizable continuum model, we provide the first atomistic description of the processes triggered by the absorption of UV light, reproducing and assigning the experimental optical and electronic circular dichroism spectra. The absorbing excited states are delocalized over multiple bases, whereas emission involves a stacked guanine dimer or a monomer. Several states, with a varying degree of localization and charge-transfer character, rule the photoexcited dynamics, which are deeply affected by the quadruplex topology. The lowest excited-state minimum for parallel quadruplex is an asymmetric excimer involving two stacked guanines, with a small charge transfer character, whereas for the anti-parallel structure, with the same topology of the thrombin binding aptamer, it is a fully symmetric excimer, characterized by a strong decrease of the stacking distance. A monomer-like decay path is the most relevant nonradiative decay pathway. Insights on the effect of the ions (K+ or Na+) on the excited state decay are also provided. Shedding light on quadruple helices: Quantum mechanical calculations show what happens when a guanine quadruplex absorbs UV radiation, allowing the assignment of the absorption and fluorescence spectra and giving insights into the factors ruling their photoexcited behavior (see figure). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
*** IBB - CNR ***

Istituto Biostrutture e Bioimmagini, Consiglio Nazionale Delle Ricerche, Via Mezzocannone 16, I-80134, Napoli, Italy
Sen, D., Gilbert, W., (1988) Nature, 334, pp. 364-36

Davis, J.T., Spada, G.P., (2007) Chem. Soc. Rev., 36, pp. 296-313

Burge, S., Parkinson, G., Hazel, P., Todd, A.K., Neidle, S., (2006) Nucleic Acids Res., 34, pp. 5402-5415

Huppert, J.L., Balasubramanian, S., (2006) Nucleic Acids Res., 35, pp. 406-413

Lipps, H.J., Rhodes, D., (2009) Trends Cell Biol., 19, pp. 414-422

Biffi, G., Tannahill, D., McCafferty, J., Balasubramanian, S., (2013) Nat. Chem., 5, pp. 182-186

Siddiqui-Jain, A., Grand, C.L., Bearss, D.J., Hurley, L.H., (2002) Proc. Natl. Acad. Sci. USA, 99, pp. 11593-11598

Eddy, J., Maizels, N., (2006) Nucleic Acids Res., 34, pp. 3887-3896

Lam, E.N.Y., Beraldi, D., Tannahill, D., Balasubramanian, S., (2013) Nat. Commun., 4, p. 1796

Collie, G.W., Parkinson, G.N., (2011) Chem. Soc. Rev., 40, pp. 5867-5892

Davis, J.T., (2004) Angew. Chem., 116, pp. 684-716

(2004) Angew. Chem. Int. Ed., 43, pp. 668-698

Kotlyar, A.B., Borovok, N., Molotsky, T., Cohen, H., Shapir, E., Porath, D., (2005) Adv. Mater., 17, pp. 1901-1905

(2007) Quadruplex Nucleic Acids, , (Eds.: S. Neidle, S. Balasubramanian), RSC Publishing, Cambridge

(2010) G-Quadruplex DNA Methods and Protocols, , (Ed.: P. Baumann) in Methods in Molecular Biology, Humana Press, New York

Sponer, J., Spackova, N., (2007) Methods, 43, pp. 278-290

Cang, X.H., Sponer, J., Cheatham, T.E., (2011) Nucleic Acids Res., 39, pp. 4499-4512

Islam, B., Sgobba, M., Laughton, C., Orozco, M., Sponer, J., Neidle, S., Haider, S., (2013) Nucleic Acids Res., 41, pp. 2723-2735

Dao, N.T., Haselsberger, R., Michel-Beyerle, M.E., Phan, A.T., (2011) FEBS Lett., 585, pp. 3969-3977

Mergny, J.L., Phan, A.T., Lacroix, L., (1998) FEBS Lett., 435, pp. 74-78

Rosu, F., Gabelica, V., De Pauw, E., Antoine, R., Broyer, M., Dugourd, P., (2012) J. Phys. Chem. A, 116, pp. 5383-5391

Vorlickova, M., Kejnovska, I., Sagi, J., Renciuk, D., Bednarova, K., Motlova, J., Kypr, J., (2012) Methods, 57, pp. 64-75

Masiero, S., Trotta, R., Pieraccini, S., De Tito, S., Perone, R., Randazzo, A., Spada, G.P., (2010) Org. Biomol. Chem., 8, pp. 2683-2692

Karsisiotis, A.I., Hessari, N.M., Novellino, E., Spada, G.P., Randazzo, A., Webba Da Silva, M., (2011) Angew. Chem., 123, pp. 10833-10836

(2011) Angew. Chem. Int. Ed., 50, pp. 10645-10648

Gepshtein, R., Huppert, D., Lubitz, I., Amdursky, N., Kotlyar, A.B., (2008) J. Phys. Chem. C, 112, pp. 12249-12258

McGovern, D.A., Doorley, G.W., Quinn, S., Whelan, A.M., Ronayne, K.L., Towrie, M., Parker, A.W., Kelly, J.M., (2007) Chem. Commun., pp. 5158-5160

Arola, A., Vilar, R., (2008) Curr. Appl. Phys. Curr. Top Med. Chem., 8, pp. 1405-1415

Di Leva, F.S., Zizza, P., Cingolani, C., Dangelo, C., Pagano, B., Amato, J., Salvati, E., Biroccio, A., (2013) J. Med. Chem., p. 56. , 9646-9654

Bryan, T.M., Jarstfer, M.B., (2007) Methods, 43, pp. 332-339

Miannay, F.A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2009) J. Phys. Chem. C, 113, pp. 11760-11765

Changenet-Barret, P., Emanuele, E., Gustavsson, T., Improta, R., Kotlyar, A.B., Markovitsi, D., Vayá, I., Zikich, D., (2010) J. Phys. Chem. C, 114, pp. 14339-14346

Hua, Y., Changenet-Barret, P., Improta, R., Vayá, I., Gustavsson, T., Kotlyar, A.B., Zikich, D., Markovitsi, D., (2012) J. Phys. Chem. C, 116, pp. 14682-14689

Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-2020

Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernandez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217

Cadet, J., Mouret, S., Ravanat, J.-L., Douki, T., (2012) Photochem. Photobiol., 88, pp. 1048-1065

Creze, C., Rinaldi, B., Haser, R., Bouvet, P., Gouet, P., (2007) Acta Crystallogr. Sect. A Acta Crystallogr. D, 63, pp. 682-688

Russo Krauss, I., Merlino, A., Randazzo, A., Novellino, E., Mazzarella, L., Sica, F., (2012) Nucleic Acids Res., 40, p. 8119

Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, pp. 364-382

Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167

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

Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, pp. 8425-8433

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094

Karunakaran, K., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, pp. 5839-5850

Serrano-Andrés, L., Merchán, M., Borin, A.C., (2008) J. Am. Chem. Soc., 130, p. 2473

Avila Ferrer, F.J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., (2013) J. Chem. Theory Comput., 9, pp. 2072-2082

Hunger, K., Buschhaus, L., Biemann, L., Braun, M., Kovalenko, S., Improta, R., Kleinermanns, K., (2013) Chem. Eur. J., 19, pp. 5425-5431

Paramasivan, S., Rujan, I., Bolton, P.H., (2007) Methods, 43, pp. 324-331

Santoro, F., Improta, R., Avila, F., Segado, M., Lami, A., (2013) Photochem. Photobiol. Sci., 12, pp. 1527-1543

Improta, R., Barone, V., (2011) Angew. Chem., 123, p. 12222

Koirala, D., Mashimo, T., Sannohe, Y., Yu, Z., Mao, H., Sugiyama, H., (2012) Chem. Commun., 48, pp. 2006-2008

Limongelli, V., De Tito, S., Cerofolini, L., Fragai, M., Pagano, B., Trotta, R., Cosconati, S., Parrinello, M., (2013) Angew. Chem., 125, pp. 2325-2329

(2013) Angew. Chem. Int. Ed., 52, pp. 2269-2273

Su, D.G.T., Fang, H., Gross, M.L., Taylor, J.S.A., (2009) Proc. Natl. Acad. Sci. USA, 106, pp. 12861-12866

Shieh, Y.-A., Yang, S.-J., Wei, M.-F., Shieh, M.J., (2010) ACS Nano, 4, pp. 1433-1442

Murat, P., Singhb, Y., Defrancq, E., (2011) Chem. Soc. Rev., 40, pp. 5293-5307

Lech, C.J., Phan, A.T., Michel-Beyerle, M.-E., Voityuk, A.A., (2013) J. Phys. Chem. B, 117, p. 9851

Calzolari, A., Di Felice, R., Molinari, E., Garbesi, A., (2004) J. Phys. Chem. B, 108, pp. 2509-2515

Di Felice, R., Calzolari, A., Garbesi, A., Alexandre, S., Soler, J.M., (2005) J. Phys. Chem. B, 109, pp. 22301-22307

Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, pp. 4009-4037

Aquino, A.J.A., Nachtigallova, D., Hobza, P., Truhlar, D.G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227

Gustavsson, T., Sarkar, N., Vayá, I., Jimenez, M.C., Markovitsi, D., Improta, R., (2013) Photochem. Photobiol. Sci., 12, pp. 1375-1386

Schreiber, M., Silva, M.R.J., Sauer, S.P.A., Thiel, W., (2008) J. Chem. Phys., 128, p. 134110

Szalay, P.G., Watson, T., Perera, A., Lotrich, V.F., Bartlett, R.J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710

Santoro, F., Barone, V., Improta, R., (2009) J. Am. Chem. Soc., 131, pp. 15232-15245

Dargiewicz, M., Biczysko, M., Improta, R., Barone, V., (2012) Phys. Chem. Chem. Phys., 14, p. 8981

Biemann, L., Kovalenko, S.A., Kleinermanns, K., Mahrwald, R., Markert, M., Improta, R., (2011) J. Am. Chem. Soc., 133, pp. 19664-19667

Improta, R., (2008) Phys. Chem. Chem. Phys., 10, pp. 2656-2664

Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Sobolewski, A.L., Domcke, W., (2004) Phys. Chem. Chem. Phys., 6, pp. 2763-2771

Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 9031

Improta, R., (2012) J. Phys. Chem. B, 116, pp. 14261-14274

Banyasz, A., Douki, T., Improta, R., Gustavsson, T., Onidas, D., Vayá, I., Perron, M., Markovitsi, D., (2012) J. Am. Chem. Soc., 134, pp. 14834-14845

Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, pp. 4708-4717

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107

Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504

Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Fox, D.J., (2009) Gaussian 09, , Revision A01 Gaussian, Inc., Wallingford CT

Davis, J. T., Spada, G. P., (2007) Chem. Soc. Rev., 36, pp. 296-313

Huppert, J. L., Balasubramanian, S., (2006) Nucleic Acids Res., 35, pp. 406-413

Lipps, H. J., Rhodes, D., (2009) Trends Cell Biol., 19, pp. 414-422

Lam, E. N. Y., Beraldi, D., Tannahill, D., Balasubramanian, S., (2013) Nat. Commun., 4, p. 1796

Collie, G. W., Parkinson, G. N., (2011) Chem. Soc. Rev., 40, pp. 5867-5892

Davis, J. T., (2004) Angew. Chem., 116, pp. 684-716

Kotlyar, A. B., Borovok, N., Molotsky, T., Cohen, H., Shapir, E., Porath, D., (2005) Adv. Mater., 17, pp. 1901-1905

(2007) Quadruplex Nucleic Acids, , (Eds.: S. Neidle, S. Balasubramanian), RSC Publishing, Cambridge

(2010) G-Quadruplex DNA Methods and Protocols, , (Ed.: P. Baumann) in Methods in Molecular Biology, Humana Press, New York

Cang, X. H., Sponer, J., Cheatham, T. E., (2011) Nucleic Acids Res., 39, pp. 4499-4512

Dao, N. T., Haselsberger, R., Michel-Beyerle, M. E., Phan, A. T., (2011) FEBS Lett., 585, pp. 3969-3977

Mergny, J. L., Phan, A. T., Lacroix, L., (1998) FEBS Lett., 435, pp. 74-78

Karsisiotis, A. I., Hessari, N. M., Novellino, E., Spada, G. P., Randazzo, A., Webba Da Silva, M., (2011) Angew. Chem., 123, pp. 10833-10836

McGovern, D. A., Doorley, G. W., Quinn, S., Whelan, A. M., Ronayne, K. L., Towrie, M., Parker, A. W., Kelly, J. M., (2007) Chem. Commun., pp. 5158-5160

Di Leva, F. S., Zizza, P., Cingolani, C., Dangelo, C., Pagano, B., Amato, J., Salvati, E., Biroccio, A., (2013) J. Med. Chem., p. 56. , 9646-9654

Bryan, T. M., Jarstfer, M. B., (2007) Methods, 43, pp. 332-339

Miannay, F. A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2009) J. Phys. Chem. C, 113, pp. 11760-11765

Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-2020

Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernandez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217

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

Serrano-Andr s, L., Merch n, M., Borin, A. C., (2008) J. Am. Chem. Soc., 130, p. 2473

Avila Ferrer, F. J., Cerezo, J., Stendardo, E., Improta, R., Santoro, F., (2013) J. Chem. Theory Comput., 9, pp. 2072-2082

Su, D. G. T., Fang, H., Gross, M. L., Taylor, J. S. A., (2009) Proc. Natl. Acad. Sci. USA, 106, pp. 12861-12866

Shieh, Y. -A., Yang, S. -J., Wei, M. -F., Shieh, M. J., (2010) ACS Nano, 4, pp. 1433-1442

Lech, C. J., Phan, A. T., Michel-Beyerle, M. -E., Voityuk, A. A., (2013) J. Phys. Chem. B, 117, p. 9851

Aquino, A. J. A., Nachtigallova, D., Hobza, P., Truhlar, D. G., Hattig, C., Lischka, H., (2011) J. Comput. Chem., 32, pp. 1217-1227

Szalay, P. G., Watson, T., Perera, A., Lotrich, V. F., Bartlett, R. J., (2012) J. Phys. Chem. A, 116, pp. 6702-6710

Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922

Sobolewski, A. L., Domcke, W., (2004) Phys. Chem. Chem. Phys., 6, pp. 2763-2771

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Fox, D. J., (2009) Gaussian 09, , Revision A01 Gaussian, Inc., Wallingford CT

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Bioconjugate Chemistry (ISSN: 1043-1802, 1520-4812), 2012 Mar 21; 23(3): 382-391.
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* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (57 visite)
Picconi D, Barone V, Lami A, Santoro F, Improta R
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
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* 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 (59 visite)
Improta R, Santoro F, Barone V, Lami A
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
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* 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.
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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.
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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 (70 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
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* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (57 visite)
Santoro F, Lami A, Improta R, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2008 Jun 14; 128(22): 17-17.
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (77 visite)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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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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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (56 visite)
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.
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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (64 visite)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Feb 28; 126(8): 084509-084509.
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* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (42 visite)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007; 126(16): N/D-N/D.
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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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* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (57 visite)
Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
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31 Records (27 escludendo Abstract e Conferenze).
Impact factor totale: 157.192 (144.708 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 166.726 (154.476 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Density Functional Calculations" OR [btitle] "Excited States" OR [btitle] "Optical Spectra" OR [btitle] "Quadruplex" OR [btitle] "Charge Transfer") AND NOT [id] = 11567)







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