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 (241 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 8.58, 5-year impact factor: 8.805
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350307204&partnerID=40&md5=4522b4dada8d1527207f5dc280b49253
Keywords: 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,
Affiliations:
*** 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
References:
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernadez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 13-47
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, pp. 435-441
Crespo-Hernández, C.E., Cohen, B., Kohler, B., (2005) Nature, 436, pp. 1141-1144
Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245
Schreier, W.J., Schrader, T.E., Koller, F.O., Gilch, P., Crespo-Hernández, C.E., Swaminathan, N., Carell, T., Kohler, B., (2007) Science, 315, pp. 625-629
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Buchvarov, I., Wang, Q., Raytchev, M., Trifonov, A., Fiebig, T., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, pp. 4794-4797
Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernández, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U.S.A., 105, pp. 10285-10290
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131
Kwok, W.-M., Ma, C., Phillips, D.L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Markovitsi, D., Sharonov, A., Onidas, D., Gustavsson, T., (2003) ChemPhysChem, 3, p. 303
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem., Photobiol. Sci., 6, p. 717
Banyasz, A., Karpati, S., Lazzarotto, E., Markovitsi, D., Douki, T., (2009) J. Phys. Chem. C, 113, pp. 11747-11750
Schwalb, N., Temps, F., (2007) J. Am. Chem. Soc., 129, pp. 9272-9273
Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Matsika, S., (2004) J. Phys. Chem. A, 108, pp. 7584-7590
Serrano-Perez, J.J., Gonzalez-Luque, R., Merchán, M., Serrano-Andrés, L., (2007) J. Phys. Chem. B, 111, pp. 11880-11883
Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387
Zechmann, G., Barbatti, M., (2008) J. Phys. Chem. A, 112, pp. 8273-8279
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, pp. 9983-9992
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, pp. 6818-6819
Marian, C.M., (2005) J. Chem. Phys., 122, p. 104314
Chen, H., Li, S.H., (2006) J. Chem. Phys., 124, p. 154315
Yamazaki, S., Domcke, W., (2008) J. Phys. Chem. A, 112, pp. 7090-7097
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
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 607-619
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 16312-16322
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, pp. 12843-12847
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, pp. 10769-10772
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, pp. 5839-5850
Eisinger, J., Guéron, M., Shulman, R.G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U.S.A., 55, pp. 1015-1020
Olaso-Gonzalez, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, pp. 4009-4037
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, pp. 2889-2899
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
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, p. 8425
Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Lange, A.W., Rohrdanz, M.A., Herbert, J.M., (2008) J. Phys. Chem. B, 112, p. 6304
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, pp. 4708-4717
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Frisch, M.J., (2006) Gaussian Development Version GDV, , version F.02
Gaussian Inc.: Wallingford, CT
Karlström, 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
Boggio-Pasqua, M., Groenhof, G., Schafer, L.V., Grubmuller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, pp. 10996-10997
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
Olivucci, M., Lami, A., Santoro, F., (2005) Angew. Chem., Int. Ed., 44, p. 5118
Middleton, C. T., De La Harpe, K., Su, C., Law, Y. K., Crespo-Hernadez, C. E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 13-47
Hare, P. M., Crespo-Hernandez, C. E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U. S. A., 104, pp. 435-441
Crespo-Hern ndez, C. E., Cohen, B., Kohler, B., (2005) Nature, 436, pp. 1141-1144
Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245
Schreier, W. J., Schrader, T. E., Koller, F. O., Gilch, P., Crespo-Hern ndez, C. E., Swaminathan, N., Carell, T., Kohler, B., (2007) Science, 315, pp. 625-629
Kwok, W. -M., Ma, C., Phillips, D. L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905
Miannay, F. -A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Serrano-Perez, J. J., Gonzalez-Luque, R., Merch n, M., Serrano-Andr s, L., (2007) J. Phys. Chem. B, 111, pp. 11880-11883
Merch n, M., Gonzalez-Luque, R., Climent, T., Serrano-Andr s, L., Rodriguez, E., Reguero, M., Pelez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T. J., (2007) J. Phys. Chem. A, 111, p. 8500
Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., Lim, E. C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387
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
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
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
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
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 8.58, 5-year impact factor: 8.805
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350307204&partnerID=40&md5=4522b4dada8d1527207f5dc280b49253
Keywords: 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,
Affiliations:
*** 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
References:
Crespo-Hernandez, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, pp. 1977-202
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernadez, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, pp. 13-47
Hare, P.M., Crespo-Hernandez, C.E., Kohler, B., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, pp. 435-441
Crespo-Hernández, C.E., Cohen, B., Kohler, B., (2005) Nature, 436, pp. 1141-1144
Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245
Schreier, W.J., Schrader, T.E., Koller, F.O., Gilch, P., Crespo-Hernández, C.E., Swaminathan, N., Carell, T., Kohler, B., (2007) Science, 315, pp. 625-629
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Buchvarov, I., Wang, Q., Raytchev, M., Trifonov, A., Fiebig, T., (2007) Proc. Natl. Acad. Sci. U.S.A., 104, pp. 4794-4797
Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernández, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U.S.A., 105, pp. 10285-10290
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, pp. E7
Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131
Kwok, W.-M., Ma, C., Phillips, D.L., (2006) J. Am. Chem. Soc., 128, pp. 11894-11905
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Markovitsi, D., Sharonov, A., Onidas, D., Gustavsson, T., (2003) ChemPhysChem, 3, p. 303
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem., Photobiol. Sci., 6, p. 717
Banyasz, A., Karpati, S., Lazzarotto, E., Markovitsi, D., Douki, T., (2009) J. Phys. Chem. C, 113, pp. 11747-11750
Schwalb, N., Temps, F., (2007) J. Am. Chem. Soc., 129, pp. 9272-9273
Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Matsika, S., (2004) J. Phys. Chem. A, 108, pp. 7584-7590
Serrano-Perez, J.J., Gonzalez-Luque, R., Merchán, M., Serrano-Andrés, L., (2007) J. Phys. Chem. B, 111, pp. 11880-11883
Merchán, M., Gonzalez-Luque, R., Climent, T., Serrano-Andrés, L., Rodriguez, E., Reguero, M., Pelez, D., (2006) J. Phys. Chem. B, 110, p. 26471
Perun, S., Sobolewski, A.L., Domcke, W., (2006) J. Phys. Chem. A, 110, p. 13238
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Martinez, T.J., (2007) J. Phys. Chem. A, 111, p. 8500
Zgierski, M.Z., Patchkovskii, S., Fujiwara, T., Lim, E.C., (2005) J. Phys. Chem. A, 109, pp. 9384-9387
Zechmann, G., Barbatti, M., (2008) J. Phys. Chem. A, 112, pp. 8273-8279
Epifanovsky, E., Kowalski, K., Fan, P.-D., Valiev, M., Matsika, S., Krylov, A.I., (2008) J. Phys. Chem. A, 112, pp. 9983-9992
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., Robb, M.A., (2002) J. Am. Chem. Soc., 124, pp. 6818-6819
Marian, C.M., (2005) J. Chem. Phys., 122, p. 104314
Chen, H., Li, S.H., (2006) J. Chem. Phys., 124, p. 154315
Yamazaki, S., Domcke, W., (2008) J. Phys. Chem. A, 112, pp. 7090-7097
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
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 607-619
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, pp. 16312-16322
Gustavsson, T., Sarkar, N., Lazzarotto, E., Markovitsi, D., Barone, V., Improta, R., (2006) J. Phys. Chem. B, 110, pp. 12843-12847
Mercier, Y., Santoro, F., Reguero, M., Improta, R., (2008) J. Phys. Chem. B, 112, pp. 10769-10772
Karunakaran, V., Kleinermanns, K., Improta, R., Kovalenko, S.A., (2009) J. Am. Chem. Soc., 131, pp. 5839-5850
Eisinger, J., Guéron, M., Shulman, R.G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U.S.A., 55, pp. 1015-1020
Olaso-Gonzalez, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, pp. 4009-4037
Burke, K., Werschnik, J., Gross, E.K.U., (2005) J. Chem. Phys., 123, p. 062206
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, pp. 2999-3094
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, pp. 6158-6170
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, pp. 2889-2899
Zhao, Y., Truhlar, D.G., (2008) Acc. Chem. Res., 41, pp. 157-167
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
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, p. 8425
Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Lange, A.W., Rohrdanz, M.A., Herbert, J.M., (2008) J. Phys. Chem. B, 112, p. 6304
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, pp. 4708-4717
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Frisch, M.J., (2006) Gaussian Development Version GDV, , version F.02
Gaussian Inc.: Wallingford, CT
Karlström, 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
Boggio-Pasqua, M., Groenhof, G., Schafer, L.V., Grubmuller, H., Robb, M.A., (2007) J. Am. Chem. Soc., 129, pp. 10996-10997
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
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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
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.
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.
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
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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
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Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
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Improta R, Santoro F, Barone V, Lami A
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The Ultrafast Quantum Dynamics of Photoexcited Adenine-Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model (2 views)
J Phys Chem A (ISSN: 1089-5639linking), 2021 Oct 14; 125(40): 8912-8924.
Impact Factor: 2.6
View Export to BibTeX Export to EndNote
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Impact Factor: 3.829
View Export to BibTeX Export to EndNote
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Impact Factor: 3.838
View Export to BibTeX Export to EndNote
Vagliasindi LI, Arena G, Bonomo RP, Pappalardo G, Tabbì G
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Impact Factor: 3.838
View Export to BibTeX Export to EndNote
Di Natale G, Pappalardo G, Milardi D, Sciacca MF, Attanasio F, La Mendola D, Rizzarelli E
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Impact Factor: 3.603
View Export to BibTeX Export to EndNote
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* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (350 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
View Export to BibTeX Export to EndNote
La Mendola D, Magrì A, Campagna T, Campitiello MA, Raiola L, Isernia C, Hansson O, Bonomo RP, Rizzarelli E
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Impact Factor: 5.476
View Export to BibTeX Export to EndNote
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Impact Factor: 3.603
View Export to BibTeX Export to EndNote
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Impact Factor: 2.899
View Export to BibTeX Export to EndNote
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Impact Factor: 2.605
View Export to BibTeX Export to EndNote
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Impact Factor: 2.605
View Export to BibTeX Export to EndNote
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Impact Factor: 3.471
View Export to BibTeX Export to EndNote
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J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
View Export to BibTeX Export to EndNote
Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (311 views)
New Journal Of Chemistry, 2009; 33: 991-991.
Impact Factor: 3.159
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (281 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
View Export to BibTeX Export to EndNote
15 Records (14 excluding Abstracts).
Total impact factor: 63.307 (60.148 excluding Abstracts).
Total 5 year impact factor: 68.002 (65.165 excluding Abstracts).
Total impact factor: 63.307 (60.148 excluding Abstracts).
Total 5 year impact factor: 68.002 (65.165 excluding Abstracts).
241 views. Last view on Saturday 14 January 2023, 19:11:58
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