The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (360 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.454, 5-year impact factor: 3.859
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77951951282&partnerID=40&md5=58cacf41e0f9720b0b1625c8cbffafb2
Keywords: Adenine, Guanine, Water, Article, Chemistry, Dimerization, Quantum Theory,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici Del 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
IBB-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy
References:
Watson, J.D., Crick, F.H.C., (1953) Nature, 171, pp. 737-73
Meselson, F., Stahl, F.W., (1958) Proc. Natl. Acad. Sci. U. S. A., 44, pp. 671-682
Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, p. 4785
Rich, A., Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, pp. 6409-6411
Clark, L.B., Peschel, G.G., Tinoco Jr., I., (1965) J. Phys. Chem., 69, pp. 3615-3618
Warshaw, M.Y., Tinoco Jr., I., (1965) J. Mol. Biol., 13, pp. 54-77
Warshaw, M.Y., Bush, C.A., Tinoco Jr., I., (1965) Biochem. Biophys. Res. Commun., 18, pp. 633-688
Eisinger, J., Guéron, M., Shulman, R.G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, p. 1015
Miller, D.L., Weinstock, M.A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K.H., (1997) Proc. Natl. Acad. Sci. U. S. A., 94, p. 11
Matsumura, Y., Ananthaswamy, H.M., (2002) Front. Biosci., 7, pp. 765-83
Nordlund, T.M., (2007) Photochem. Photobiol., 83, pp. 625-636
Porathi, D., Cuniberti, G., Di Felice, R., (2004) Top. Curr. Chem., 237, pp. 183-227
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
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. 217-47
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. 7
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, p. 9644
Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131
Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernńdez, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U. S. A., 105, pp. 10285-10290
Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Schwalb, N., Temps, F., (2007) J. Am. Chem. Soc., 129, pp. 9272-9273
Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Bittner, E.R., (2006) J. Chem. Phys., 125, p. 094909
Starikov, E.B., (2003) Philos. Mag. Lett., 83, pp. 699-708
Starikov, E.B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435
Serrano-Andrés, L., Merchán, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691
Blancafort, L., (2006) J. Am. Chem. Soc., 128, pp. 210-219
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, pp. 6257-6265
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. 5139-5152
Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
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
Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, p. 15346
(1995) Recent Advances in Density Functional Methods, Ed., , M. E. Casida and D. P. Chong, World Scientific, Singapore
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
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.B., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Miertu, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 7857
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Jalkanen, K.J., Degtyarenko, I.M., Nieminen, R.M., Cao, X., Nafie, L.A., Zhu, F., Barron, L.D., (2008) Theor. Chem. Acc., 119, pp. 191-210
Jalkanen, K.J., Nieminen, R.M., Frimand, K., Bohr, J., Bohr, H., Wade, R.C., Tajkhorshid, E., Suhai, S., (2001) Chem. Phys., 265, pp. 125-151
Han, W.-G., Jalkanen, K.J., Elstner, M., Suhai, S., (1998) J. Phys. Chem. B, 102, pp. 2587-2602
Holmén, A., Broo, A., Albinsson, B., Nordén, B., (1997) J. Am. Chem. Soc., 119, p. 12240
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Damha, M.J., Ogilvie, K.K., (1988) Biochemistry, 27, pp. 6403-6416
Sussman, J.L., Barzilay, I., Keren-Zur, M., Lapidot, Y., (1973) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 308, p. 189
Lee, C.-H., Ezra, F.S., Kondo, N.S., Danyluk, S.S., Sarma, R.M., (1976) Biochemistry, 15, pp. 3627-3629
Vokáová, Z., Budínský, M., Rosenberg, I., Schneider, B., Poner, J., Sychrovský, V., (2009) J. Phys. Chem. B, 113, pp. 1182-1191
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
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
Lin, N., Santoro, F., Zhao, X., Rizzo, A., Barone, V., (2008) J. Phys. Chem. A, 112, p. 12401
Lin, N., Luo, Y., Santoro, F., Zhao, X., Rizzo, A., (2008) Chem. Phys. Lett., 464, pp. 144-149
Nafie, L.A., (1996) Chem. Phys., 205, pp. 309-322
Vargek, M., Freedman, T.B., Lee, E., Nafie, L.A., (1998) Chem. Phys. Lett., 287, pp. 359-364
Nafie, L.A., (2008) Theor. Chem. Acc., 119, pp. 39-55
Rudolph, M., Autschbach, J., (2008) Chirality, 20, pp. 995-1008
Frisch, M.J., (2009) GAUSSIAN 09, Revision A.02, , Gaussian Inc., Wallingford CT
Li, X., Cai, Z., Sevilla, M.D., (2002) J. Phys. Chem. A, 106, pp. 1596-1603
Watson, J. D., Crick, F. H. C., (1953) Nature, 171, pp. 737-73
Clark, L. B., Peschel, G. G., Tinoco Jr., I., (1965) J. Phys. Chem., 69, pp. 3615-3618
Warshaw, M. Y., Tinoco Jr., I., (1965) J. Mol. Biol., 13, pp. 54-77
Warshaw, M. Y., Bush, C. A., Tinoco Jr., I., (1965) Biochem. Biophys. Res. Commun., 18, pp. 633-688
Eisinger, J., Gu ron, M., Shulman, R. G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, p. 1015
Miller, D. L., Weinstock, M. A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K. H., (1997) Proc. Natl. Acad. Sci. U. S. A., 94, p. 11
Nordlund, T. M., (2007) Photochem. Photobiol., 83, pp. 625-636
Crespo-Hern ndez, C. E., Cohen, B., Hare, P. M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
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. 217-47
Schwalb, N. K., Temps, F., (2008) Science, 322, pp. 243-245
Miannay, F. -A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Lange, A. W., Herbert, J. M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Bittner, E. R., (2006) J. Chem. Phys., 125, p. 094909
Starikov, E. B., (2003) Philos. Mag. Lett., 83, pp. 699-708
Starikov, E. B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435
Serrano-Andr s, L., Merch n, M., Borin, A. C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691
Shukla, M. K., Leszczynski, J., (2008) J. Phys. Chem. B, 112, pp. 5139-5152
Olaso-Gonz lez, G., Merch n, M., Serrano-Andr s, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
(1995) Recent Advances in Density Functional Methods, Ed., , M. E. Casida and D. P. Chong, World Scientific, Singapore
Yanai, T., Tew, D. B., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51
Jalkanen, K. J., Degtyarenko, I. M., Nieminen, R. M., Cao, X., Nafie, L. A., Zhu, F., Barron, L. D., (2008) Theor. Chem. Acc., 119, pp. 191-210
Jalkanen, K. J., Nieminen, R. M., Frimand, K., Bohr, J., Bohr, H., Wade, R. C., Tajkhorshid, E., Suhai, S., (2001) Chem. Phys., 265, pp. 125-151
Han, W. -G., Jalkanen, K. J., Elstner, M., Suhai, S., (1998) J. Phys. Chem. B, 102, pp. 2587-2602
Holm n, A., Broo, A., Albinsson, B., Nord n, B., (1997) J. Am. Chem. Soc., 119, p. 12240
Damha, M. J., Ogilvie, K. K., (1988) Biochemistry, 27, pp. 6403-6416
Sussman, J. L., Barzilay, I., Keren-Zur, M., Lapidot, Y., (1973) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 308, p. 189
Lee, C. -H., Ezra, F. S., Kondo, N. S., Danyluk, S. S., Sarma, R. M., (1976) Biochemistry, 15, pp. 3627-3629
Vok ov, Z., Bud nsk, M., Rosenberg, I., Schneider, B., Poner, J., Sychrovsk, V., (2009) J. Phys. Chem. B, 113, pp. 1182-1191
Nafie, L. A., (1996) Chem. Phys., 205, pp. 309-322
Nafie, L. A., (2008) Theor. Chem. Acc., 119, pp. 39-55
Frisch, M. J., (2009) GAUSSIAN 09, Revision A. 02, , Gaussian Inc., Wallingford CT
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.454, 5-year impact factor: 3.859
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-77951951282&partnerID=40&md5=58cacf41e0f9720b0b1625c8cbffafb2
Keywords: Adenine, Guanine, Water, Article, Chemistry, Dimerization, Quantum Theory,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici Del 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
IBB-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
INSTM-Village, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy
References:
Watson, J.D., Crick, F.H.C., (1953) Nature, 171, pp. 737-73
Meselson, F., Stahl, F.W., (1958) Proc. Natl. Acad. Sci. U. S. A., 44, pp. 671-682
Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, p. 4785
Rich, A., Tinoco Jr., I., (1960) J. Am. Chem. Soc., 82, pp. 6409-6411
Clark, L.B., Peschel, G.G., Tinoco Jr., I., (1965) J. Phys. Chem., 69, pp. 3615-3618
Warshaw, M.Y., Tinoco Jr., I., (1965) J. Mol. Biol., 13, pp. 54-77
Warshaw, M.Y., Bush, C.A., Tinoco Jr., I., (1965) Biochem. Biophys. Res. Commun., 18, pp. 633-688
Eisinger, J., Guéron, M., Shulman, R.G., Yamane, T., (1966) Proc. Natl. Acad. Sci. U. S. A., 55, p. 1015
Miller, D.L., Weinstock, M.A., (1994) J. Am. Acad. Dermatol., 30, p. 774
Kraemer, K.H., (1997) Proc. Natl. Acad. Sci. U. S. A., 94, p. 11
Matsumura, Y., Ananthaswamy, H.M., (2002) Front. Biosci., 7, pp. 765-83
Nordlund, T.M., (2007) Photochem. Photobiol., 83, pp. 625-636
Porathi, D., Cuniberti, G., Di Felice, R., (2004) Top. Curr. Chem., 237, pp. 183-227
Crespo-Hernández, C.E., Cohen, B., Hare, P.M., Kohler, B., (2004) Chem. Rev., 104, p. 1977
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. 217-47
Markovitsi, D., Talbot, F., Gustavsson, T., Onidas, D., Lazzarotto, E., Marguet, S., (2006) Nature, 441, p. 7
Markovitsi, D., Gustavsson, T., Talbot, F., (2007) Photochem. Photobiol. Sci., 6, p. 717
Onidas, D., Gustavsson, T., Lazzarotto, E., Markovitsi, D., (2007) J. Phys. Chem. B, 111, p. 9644
Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., Lazzarotto, E., (2005) J. Am. Chem. Soc., 127, pp. 17130-17131
Schwalb, N.K., Temps, F., (2008) Science, 322, pp. 243-245
Takaya, T., Su, C., De La Harpe, K., Crespo-Hernńdez, C.E., Kohler, B., (2008) Proc. Natl. Acad. Sci. U. S. A., 105, pp. 10285-10290
Miannay, F.-A., Banyasz, A., Gustavsson, T., Markovitsi, D., (2007) J. Am. Chem. Soc., 129, pp. 14574-14575
Schultz, T., Samoylova, E., Radloff, W., Hertel, I.V., Sobolewski, A.L., Domcke, W., (2004) Science, 306, pp. 1765-1768
Schwalb, N., Temps, F., (2007) J. Am. Chem. Soc., 129, pp. 9272-9273
Tonzani, S., Schatz, G.C., (2008) J. Am. Chem. Soc., 130, pp. 7607-7612
Lange, A.W., Herbert, J.M., (2009) J. Am. Chem. Soc., 131, pp. 3913-3922
Bittner, E.R., (2006) J. Chem. Phys., 125, p. 094909
Starikov, E.B., (2003) Philos. Mag. Lett., 83, pp. 699-708
Starikov, E.B., Cuniberti, G., Tanaka, S., (2009) J. Phys. Chem. B, 113, pp. 10428-10435
Serrano-Andrés, L., Merchán, M., Borin, A.C., (2006) Proc. Natl. Acad. Sci. U. S. A., 103, p. 8691
Blancafort, L., (2006) J. Am. Chem. Soc., 128, pp. 210-219
Perun, S., Sobolewski, A.L., Domcke, W., (2005) J. Am. Chem. Soc., 127, pp. 6257-6265
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. 5139-5152
Olaso-González, G., Merchán, M., Serrano-Andrés, L., (2009) J. Am. Chem. Soc., 131, pp. 4368-4377
Santoro, F., Barone, V., Gustavsson, T., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 16312
Gustavsson, T., Banyasz, A., Lazzarotto, E., Markovitsi, D., Scalmani, G., Frisch, M.J., Barone, V., Improta, R., (2006) J. Am. Chem. Soc., 128, p. 607
Improta, R., Barone, V., (2004) J. Am. Chem. Soc., 126, p. 14320
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
Improta, R., Santoro, F., Barone, V., Lami, A., (2009) J. Phys. Chem. A, 113, p. 15346
(1995) Recent Advances in Density Functional Methods, Ed., , M. E. Casida and D. P. Chong, World Scientific, Singapore
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Ernzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
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.B., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425
Miertu, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Improta, R., Mele, F., Crescenzi, O., Benzi, C., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 7857
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Improta, R., Frisch, M.J., Scalmani, G., Barone, V., (2007) J. Chem. Phys., 127, p. 74504
Jalkanen, K.J., Degtyarenko, I.M., Nieminen, R.M., Cao, X., Nafie, L.A., Zhu, F., Barron, L.D., (2008) Theor. Chem. Acc., 119, pp. 191-210
Jalkanen, K.J., Nieminen, R.M., Frimand, K., Bohr, J., Bohr, H., Wade, R.C., Tajkhorshid, E., Suhai, S., (2001) Chem. Phys., 265, pp. 125-151
Han, W.-G., Jalkanen, K.J., Elstner, M., Suhai, S., (1998) J. Phys. Chem. B, 102, pp. 2587-2602
Holmén, A., Broo, A., Albinsson, B., Nordén, B., (1997) J. Am. Chem. Soc., 119, p. 12240
Onidas, D., Markovitsi, D., Marguet, S., Sharonov, A., Gustavsson, T., (2002) J. Phys. Chem. B, 106, p. 11367
Damha, M.J., Ogilvie, K.K., (1988) Biochemistry, 27, pp. 6403-6416
Sussman, J.L., Barzilay, I., Keren-Zur, M., Lapidot, Y., (1973) Biochim. Biophys. Acta, Nucleic Acids Protein Synth., 308, p. 189
Lee, C.-H., Ezra, F.S., Kondo, N.S., Danyluk, S.S., Sarma, R.M., (1976) Biochemistry, 15, pp. 3627-3629
Vokáová, Z., Budínský, M., Rosenberg, I., Schneider, B., Poner, J., Sychrovský, V., (2009) J. Phys. Chem. B, 113, pp. 1182-1191
Dreuw, A., Head-Gordon, M., (2005) Chem. Rev., 105, p. 4009
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
Lin, N., Santoro, F., Zhao, X., Rizzo, A., Barone, V., (2008) J. Phys. Chem. A, 112, p. 12401
Lin, N., Luo, Y., Santoro, F., Zhao, X., Rizzo, A., (2008) Chem. Phys. Lett., 464, pp. 144-149
Nafie, L.A., (1996) Chem. Phys., 205, pp. 309-322
Vargek, M., Freedman, T.B., Lee, E., Nafie, L.A., (1998) Chem. Phys. Lett., 287, pp. 359-364
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The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study
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.
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.
The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study
The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study
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Contursi P, D'Ambrosio K, Pirone L, Pedone E, Aucelli T, She Q, De Simone G, Bartolucci S
* C68 from the Sulfolobus islandicus plasmid-virus pSSVx is a novel member of the AbrB-like transcription factor family (1011 views)
Biochem J (ISSN: 0264-6021, 1470-8728electronic, 0264-6021linking), 2011 Apr 1; 435(1): 157-166.
Impact Factor: 4.897
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Ruggiero A, Squeglia F, Marasco D, Marchetti R, Molinaro A, Berisio R
* X-ray structural studies of the entire extracellular region of the serine/threonine kinase PrkC from Staphylococcus aureus (510 views)
Biochem J (ISSN: 0264-6021, 1470-8728electronic, 0264-6021linking), 2011 Apr 1; 435(1): 33-41.
Impact Factor: 4.897
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Saviano M, Del Gatto A, De Simone M, De Paola I, Saviano M, Zaccaro L
* Investigation of the Best Conditions to Obtain c(RGDfK) Peptide on Solid Phase (508 views)
Int J Pept Res Ther (ISSN: 1573-3149, 0929-5666), 2011 Mar; 17(1): 39-45.
Impact Factor: 0.986
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Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (259 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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Pedone E, Limauro D, D'Ambrosio K, De Simone G, Bartolucci S
* Multiple catalytically active thioredoxin folds: a winning strategy for many functions (725 views)
Cell Mol Life Sci Cellular And Molecular Life Sciences (ISSN: 1420-682x), 2010 Nov; 67(22): 3797-3814.
Impact Factor: 7.047
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* 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
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (280 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Alterio V, Aurilia V, Romanelli A, Parracino A, Saviano M, D'Auria S, De Simone G
* Crystal structure of an S-formylglutathione hydrolase from pseudoalteromonas haloplanktis TAC125 (370 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 Sep; 93(8): 669-677.
Impact Factor: 2.572
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Tosco A, Monti MC, Fontanella B, Montefusco S, D'Andrea LD, Ziaco B, Baldantoni D, Rio MC, Marzullo L
* Copper binds the carboxy-terminus of trefoil protein 1 (TFF1), favoring its homodimerization and motogenic activity (850 views)
Cell Mol Life Sci (ISSN: 1420-9071electronic, 1420-682xlinking), 2010 Jun; 67(11): 1943-1955.
Impact Factor: 7.047
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Pensato S, Renda M, Leccia F, Saviano M, D'Andrea LD, Pedone C, Pedone PV, Romanelli A
* PNA zipper as a dimerization tool: development of a bZip mimic (514 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 May; 93(5): 434-441.
Impact Factor: 2.572
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Esposito C, Carullo C, Pedone E, Graziano G, Del Vecchio P, Berisio R
* Dimerisation and structural integrity of Heparin Binding Hemagglutinin A from Mycobacterium tuberculosis: Implications for bacterial agglutination (494 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 0014-5793linking), 2010 Mar 19; 584(6): 1091-1096.
Impact Factor: 3.601
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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 (270 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Ruggiero A, Masullo M, Marasco D, Ruocco MR, Grimaldi P, Arcari P, Zagari A, Vitagliano L
* The dimeric structure of Sulfolobus solfataricus thioredoxin A2 and the basis of its thermostability (316 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2009 Dec; 77(4): 1004-1008.
Impact Factor: 3.085
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Merlino A, Russo Krauss I, Perillo M, Mattia CA, Ercole C, Picone D, Vergara A, Sica F
* Toward an Antitumor Form of Bovine Pancreatic Ribonuclease: The Crystal Structure of Three Noncovalent Dimeric Mutants (399 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1029-1037.
Impact Factor: 2.605
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (289 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
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Ruggiero A, Lanzotti MA, Ruocco MR, Grimaldi P, Marasco D, Arcari P, Masullo M, Zagari A, Vitagliano L
* Crystallization and preliminary X-ray crystallographic analysis of two dimeric hyperthermostable thioredoxins isolated from Sulfolobus solfataricus (337 views)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309), 2009 Jun; 65: 604-607.
Impact Factor: 0.551
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Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (294 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (411 views)
Dalton T (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
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Tornatore L, Montil SM, Marasco D, Dathan N, Vitale RM, Benedetti E, Pedone C, Papa S, Franzoso G, Ruvo M
* Gadd45beta dimerization does not affect MKK7 binding (360 views)
Adv Exp Med Biol (ISSN: 0065-2598, 0065-2598print), 2009; 611: 367-368.
Impact Factor: 2.02
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Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (342 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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Esposito L, Seydel A, Aiello R, Sorrentino G, Cendron L, Zanotti G, Zagari
* The crystal structure of the superoxide dismutase from Helicobacter pylori reveals a structured C-terminal extension (410 views)
Bba-Gen Subjects (ISSN: 1570-9639, 0006-3002, 0925-4439), 2008 Nov; 1784(11): 1601-1606.
Impact Factor: 2.233
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Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
* Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes (459 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.
Impact Factor: 5.52
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Merlino A, Varriale S, Coscia MR, Mazzarella L, Oreste U
* Structure and dimerization of the teleost transmembrane immunoglobulin region (377 views)
Journal Of Molecular Graphics & Modelling (ISSN: 1093-3263), 2008 Oct; 27(3): 401-407.
Impact Factor: 2.347
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Vitagliano L, Ruggiero A, Pedone C, Berisio R
* Conformational states and association mechanism of Yersinia pestis Caf1 subunits (322 views)
Biochem Biophys Res Commun (ISSN: 0006-291x, 1090-2104, 1090-2104electronic), 2008 Sep 8; 372(4): 804-810.
Impact Factor: 2.648
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Mercier Y, Santoro F, Reguero M, Improta R
* 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 (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Pensato S, Saviano M, Renda M, Leccia F, Pedone P, Pedone C, Romanelli A
* PNA zipper: inducing dimerization of the basic region of a bZip protein by a PNA duplex (244 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
Impact Factor: 1.654
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Dalla Serra M, Cirioni O, Vitale RM, Renzone G, Coraiola M, Giacometti A, Potrich C, Baroni E, Guella G, Sanseverino M, De Luca S, Scalise G, Amodeo P, Scaloni A
* Structural features of distinctin affecting peptide biological and biochemical properties (578 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 29; 47(30): 7888-7899.
Impact Factor: 3.379
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Esposito C, Pethoukov MV, Svergun DI, Ruggiero A, Pedone C, Pedone E, Berisio R
* Evidence for an elongated dimeric structure of heparin-binding hemagglutinin from Mycobacterium tuberculosis (460 views)
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2008 Jul; 190(13): 4749-4753.
Impact Factor: 3.636
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Ziaco B, Pensato S, D'Andrea LD, Benedetti E, Romanelli A
* Semisynthesis of dimeric proteins by expressed protein ligation (310 views)
Org Lett (ISSN: 1523-7060, 1523-7052, 1523-7052electronic), 2008 May 15; 10(10): 1955-1958.
Impact Factor: 5.128
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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 (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Tornatore L, Marasco D, Dathan N, Vitale RM, Benedetti E, Papa S, Franzoso G, Ruvo M, Monti SM
* Gadd45 beta forms a homodimeric complex that binds tightly to MKK7 (467 views)
J Mol Biol (ISSN: 0022-2836, 0022-2283, 1089-8638), 2008 Apr 18; 378(1): 97-111.
Impact Factor: 5.673
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De Simone A, Pedone C, Vitagliano L
* Structure, dynamics, and stability of assemblies of the human prion fragment SNQNNF (503 views)
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Feb 15; 366(3): 800-806.
Impact Factor: 2.648
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Merlino A, Ercole C, Picone D, Pizzo E, Mazzarella L, Sica F
* The buried diversity of bovine seminal ribonuclease: Shape and cytotoxicity of the swapped non-covalent form of the enzyme (451 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2008 Feb 15; 376(2): 427-437.
Impact Factor: 4.146
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Merlino A, Russo Krauss I, Castellano I, De Vendittis E, Vergara A, Sica F
* Crystallization and preliminary x-ray diffraction studies of a psychrophilic iron superoxide dismutase from Pseudoalteromonas haloplanktis (369 views)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2008; 15(4): 415-418.
Impact Factor: 1.281
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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
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (525 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Di Gaetano S, Guglielmi F, Arciello A, Mangione P, Monti M, Pagnozzi D, Raimondi S, Giorgetti S, Orru S, Canale C, Pucci P, Dobson CM, Bellotti V, Piccoli R
* Recombinant amyloidogenic domain of ApoA-I: analysis of its fibrillogenic potential (365 views)
Biochemical And Biophysical Research Communications (ISSN: 0006-291x, 0006-291xprint), 2006 Dec 8; 351(1): 223-228.
Impact Factor: 2.855
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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 (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (314 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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Santelli E, Leone M, Li C, Fukushima T, Preece NE, Olson AJ, Ely KR, Reed JC, Pellecchia M, Liddington RC, Matsuzawa S-I
* Structural analysis of Siah1-Siah-interacting protein interactions and insights into the assembly of an E3 ligase multiprotein complex (406 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Oct 7; 280(40): 34278-34287.
Impact Factor: 5.854
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Bucci E, Vitagliano L, Barone R, Sorrentino S, D'Alessio G, Graziano G
* On the thermal stability of the two dimeric forms of ribonuclease (417 views)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2005 Jul 1; 116(2): 89-95.
Impact Factor: 1.925
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Naddeo M, Vitagliano L, Russo A, Gotte G, D'Alessio G, Sorrentino S
* Interactions of the cytotoxic RNase A dimers with the cytosolic ribonuclease inhibitor (362 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2005 May 9; 579(12): 2663-2668.
Impact Factor: 3.415
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Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (367 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
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Esposito L, Daggett V
* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (438 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
Impact Factor: 3.848
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Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (602 views)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
Impact Factor: 4.507
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Lahr SJ, Engel DE, Stayrook SE, Maglio O, North B, Geremia S, Lombardi A, Degrado WF
* Analysis and design of turns in α-helical hairpins (471 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2005; 346(5): 1441-1454.
Impact Factor: 5.229
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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (480 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C
* The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family (839 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2004 Oct 8; 343(1): 137-146.
Impact Factor: 5.542
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Sica F, Di Fiore A, Merlino A, Mazzarella L
* Structure and stability of the non-covalent swapped dimer of bovine seminal ribonuclease - An enzyme tailored to evade ribonuclease protein inhibitor (443 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2004 Sep 27; 279(35): 36753-36760.
Impact Factor: 6.355
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Merlino A, Vitagliano L, Sica F, Zagari A, Mazzarella L
* Population shift vs induced fit: The case of bovine seminal ribonuclease swapping dimer (384 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004 Apr 15; 73(6): 689-695.
Impact Factor: 2.863
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Merlino A, Vitagliano L, Ceruso MA, Mazzarella L
* Dynamic properties of the N-terminal swapped dimer of ribonuclease (373 views)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Apr; 86(4): 2383-2391.
Impact Factor: 4.585
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (295 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (455 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Esposito L, Bruno I, Sica F, Raia CA, Giordano A, Rossi M, Mazzarella L, Zagari A
* Crystal structure of a ternary complex of the alcohol dehydrogenase from Sulfolobus solfataricus (529 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2003 Dec 16; 42(49): 14397-14407.
Impact Factor: 3.922
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Berisio R, Sica F, De Lorenzo C, Di Fiore A, Piccoli R, Zagari A, Mazzarella L
* Crystal Structure Of The Dimeric Un-Swapped Form Of Bovine Seminal Ribonuclease (383 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2003 Nov 6; 554(1-2): 105-110.
Impact Factor: 3.609
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Benzi C, Improta R, Scalmani G, Barone V
* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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De Simone G, Menchise V, Manco G, Mandrich L, Sorrentino N, Lang D, Rossi M, Pedone C
* The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon Archaeoglobus fulgidus (425 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2001 Nov 30; 314(3): 507-518.
Impact Factor: 5.826
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Vitagliano L, Adinolfi S, Sica F, Merlino A, Zagari A, Mazzarella L
A potential allosteric subsite generated by domain swapping in bovine seminal ribonuclease (381 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 29; 293(3): 569-577.
Impact Factor: 5.501
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Adinolfi S, Piccoli R, Sica F, Mazzarella L
BS-RNase tetramers: An example of domain-swapped oligomers (421 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 1996 Dec 2; 398(2-3): 326-332.
Impact Factor: 3.504
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* Excited state absorption of DNA bases in the gas phase and in chloroform solution: a comparative quantum mechanical study (3 views)
Phys Chem Chem Phys (ISSN: 1463-9076linking), 2022 Feb 23; 24(8): 4987-5000.
Impact Factor: 3.676
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Lizondo-aranda P, Martínez-fernández L, Miranda MA, Improta R, Gustavsson T, Lhiaubet-vallet V
* The Excited State Dynamics of a Mutagenic Cytidine Etheno Adduct Investigated by Combining Time-Resolved Spectroscopy and Quantum Mechanical Calculations (6 views)
J Phys Chem Lett (ISSN: 1948-7185linking), 2022 Jan 13; 13(1): 251-257.
Impact Factor: 6.475
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Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (11 views)
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.
Impact Factor: 6.475
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (13 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Green JA, Asha H, Santoro F, Improta R
* Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases (82 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Jan 12; 17(1): 405-415.
Impact Factor: 5.39
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Martínez-fernández L, Esposito L, Improta R
* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (69 views)
Photochem Photobiol Sci (ISSN: 1474-905xlinking), 2020 Apr 15; 19(4): 436-444.
Impact Factor: 2.831
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Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (44 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
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Comegna D, Del Gatto A, Saviano M, Zaccaro L
* On-Bead Peptoid Dimerization Induced by Incorporation of Glycosylated Bridging Units in Submonomer Solid-Phase Approach to Glycopeptoids (213 views)
Org Lett (ISSN: 1523-7052linking, 1523-7052electronic, 1523-7060), 2019 Jun 21; 21(12): 4454-4458.
Impact Factor: 5.128
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Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (307 views)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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Banyasz A, Martinez-fernandez L, Improta R, Ketola TM, Balty C, Markovitsi D
* Radicals generated in alternating guanine-cytosine duplexes by direct absorption of low-energy UV radiation (286 views)
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2018 Aug 22; 20(33): 21381-21389.
Impact Factor: 3.454
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Martinez-fernandez L, Improta R
* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (239 views)
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
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Caraci F, Nicoletti F, Copani A
* Metabotropic glutamate receptors: the potential for therapeutic applications in Alzheimer's disease (538 views)
Curr Opin Pharmacol (ISSN: 1471-4892), 2017 Dec 23; 38: 1-7.
Impact Factor: 6.313
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Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (620 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Deplano A, Morgillo CM, Demurtas M, Bjorklund E, Cipriano M, Svensson M, Hashemian S, Smaldone G, Pedone E, Luque FJ, Cabiddu MG, Novellino E, Fowler CJ, Catalanotti B, Onnis V
* Novel propanamides as fatty acid amide hydrolase inhibitors (326 views)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 0223-5234linking), 2017 Aug 18; 136: 523-542.
Impact Factor: 4.816
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Magrì A, Tabbì G, Breglia R, De Gioia L, Fantucci P, Bruschi M, Bonomo RP, La Mendola D
* Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation (389 views) (PDF 179 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
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Martinez-fernandez L, Improta R
* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (341 views)
Photoch Photobio Sci (ISSN: 1474-905x), 2017 Jun 22; 16(8): 1277-1283.
Impact Factor: 2.902
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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
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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Martinez-fernandez L, Banyasz A, Esposito L, Markovitsi D, Improta R
* UV-induced damage to DNA: effect of cytosine methylation on pyrimidine dimerization (197 views)
Signal Transduction And Targeted Therapy, 2017 Jun; N/D: N/D-N/D.
Impact Factor: 5.873
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Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
* Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs (363 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.
Impact Factor: 5.16
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Zhang Y, De La Harpe K, Beckstead AA, Martínez-fernández L, Improta R, Kohler B
* Excited-State Dynamics of DNA Duplexes with Different H-Bonding Motifs (333 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2016; 7(6): 950-954.
Impact Factor: 9.353
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (867 views)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (388 views) (PDF 242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (449 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (379 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (441 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (351 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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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 (405 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Ruggiero A, Dattelbaum JD, Staiano M, Berisio R, D'Auria S, Vitagliano L
* A loose domain swapping organization confers a remarkable stability to the dimeric structure of the arginine binding protein from Thermotoga maritima (437 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2014 May 15; 9(5): e96560-e96560.
Impact Factor: 3.234
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Zhang Y, Improta R, Kohler B
Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (253 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014 Jan 28; 16(4): 1487-1499.
Impact Factor: 4.493
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Hayafune M, Berisio R, Marchetti R, Silipo A, Kayama M, Desaki Y, Arima S, Squeglia F, Ruggiero A, Tokuyasu K, Molinaro A, Kaku H, Shibuya N
* Chitin-induced activation of immune signaling by the rice receptor CEBiP relies on a unique sandwich-type dimerization (686 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Jan 21; 111(3): E404-E404.
Impact Factor: 9.674
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Calce E, Sandomenico A, Saviano M, Ruvo M, De Luca S
* Cysteine Co-Oxidation Process Driven By Native Peptide Folding: An Example On Her2 Receptor Model System (366 views)
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2014; 46(5): 1197-1206.
Impact Factor: 3.293
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Petruk AA, Varriale S, Coscia MR, Mazzarella L, Merlino A, Oreste U
* The Structure Of The Cd3 Zeta Zeta Transmembrane Dimer In Popc And Raft-Like Lipid Bilayer: A Molecular Dynamics Study (442 views)
Bba-Gen Subjects (ISSN: 0005-2736, 0006-3002e, 0005-2736print), 2013 Nov; 1828(11): 2637-2645.
Impact Factor: 3.498
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Travaglia A, La Mendola D, Magrì A, Pietropaolo A, Nicoletti VG, Grasso G, Malgieri G, Fattorusso R, Isernia C, Rizzarelli E
* Zinc(II) interactions with brain-derived neurotrophic factor N-terminal peptide fragments: inorganic features and biological perspectives (419 views)
Inorg Chem (ISSN: 1520-510x, 0020-1669, 1520-510xelectronic), 2013 Oct 7; 52(19): 11075-11083.
Impact Factor: 4.794
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De Simonea A, Stanzione F, Marasco D, Vitagliano L, Esposito L
* The Intrinsic Stability Of The Human Prion Beta-Sheet Region Investigated By Molecular Dynamics (608 views)
Journal Of Biomolecular Structure & Dynamics, 2013 May 1; 31(5): 441-452.
Impact Factor: 2.983
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (304 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (337 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (428 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (305 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Ruggiero A, De Simone P, Smaldone G, Squeglia F, Berisio R
* Bacterial cell division regulation by Ser/Thr kinases: A structural perspective (581 views)
Curr Protein Pept Sci (ISSN: 1389-2037, 1389-2037linking), 2012 Dec; 13(8): 756-766.
Impact Factor: 2.326
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (360 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Merlino A, Picone D, Ercole C, Balsamo A, Sica F
* Chain termini cross-talk in the swapping process of bovine pancreatic ribonuclease (280 views)
Biochimie (ISSN: 0300-9084, 1638-6183, 1638-6183electronic), 2012 May; 94(5): 1108-1118.
Impact Factor: 3.142
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Esposito C, Cantisani M, D'Auria G, Falcigno L, Pedone E, Galdiero S, Berisio R
* Mapping key interactions in the dimerization process of HBHA from Mycobacterium tuberculosis, insights into bacterial agglutination (461 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2012 Mar 23; 586(6): 659-667.
Impact Factor: 3.582
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Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (303 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
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Dargiewicz M, Biczysko M, Improta R, Barone V
* Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (376 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989.
Impact Factor: 3.829
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (287 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (364 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
* Copper(II) complexes of rat amylin fragments (357 views)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (719 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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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 (270 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Contursi P, D'Ambrosio K, Pirone L, Pedone E, Aucelli T, She Q, De Simone G, Bartolucci S
* C68 from the Sulfolobus islandicus plasmid-virus pSSVx is a novel member of the AbrB-like transcription factor family (1011 views)
Biochem J (ISSN: 0264-6021, 1470-8728electronic, 0264-6021linking), 2011 Apr 1; 435(1): 157-166.
Impact Factor: 4.897
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Ruggiero A, Squeglia F, Marasco D, Marchetti R, Molinaro A, Berisio R
* X-ray structural studies of the entire extracellular region of the serine/threonine kinase PrkC from Staphylococcus aureus (510 views)
Biochem J (ISSN: 0264-6021, 1470-8728electronic, 0264-6021linking), 2011 Apr 1; 435(1): 33-41.
Impact Factor: 4.897
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Saviano M, Del Gatto A, De Simone M, De Paola I, Saviano M, Zaccaro L
* Investigation of the Best Conditions to Obtain c(RGDfK) Peptide on Solid Phase (508 views)
Int J Pept Res Ther (ISSN: 1573-3149, 0929-5666), 2011 Mar; 17(1): 39-45.
Impact Factor: 0.986
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Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (259 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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Pedone E, Limauro D, D'Ambrosio K, De Simone G, Bartolucci S
* Multiple catalytically active thioredoxin folds: a winning strategy for many functions (725 views)
Cell Mol Life Sci Cellular And Molecular Life Sciences (ISSN: 1420-682x), 2010 Nov; 67(22): 3797-3814.
Impact Factor: 7.047
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* 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
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (280 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Alterio V, Aurilia V, Romanelli A, Parracino A, Saviano M, D'Auria S, De Simone G
* Crystal structure of an S-formylglutathione hydrolase from pseudoalteromonas haloplanktis TAC125 (370 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 Sep; 93(8): 669-677.
Impact Factor: 2.572
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Tosco A, Monti MC, Fontanella B, Montefusco S, D'Andrea LD, Ziaco B, Baldantoni D, Rio MC, Marzullo L
* Copper binds the carboxy-terminus of trefoil protein 1 (TFF1), favoring its homodimerization and motogenic activity (850 views)
Cell Mol Life Sci (ISSN: 1420-9071electronic, 1420-682xlinking), 2010 Jun; 67(11): 1943-1955.
Impact Factor: 7.047
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Pensato S, Renda M, Leccia F, Saviano M, D'Andrea LD, Pedone C, Pedone PV, Romanelli A
* PNA zipper as a dimerization tool: development of a bZip mimic (514 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2010 May; 93(5): 434-441.
Impact Factor: 2.572
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Esposito C, Carullo C, Pedone E, Graziano G, Del Vecchio P, Berisio R
* Dimerisation and structural integrity of Heparin Binding Hemagglutinin A from Mycobacterium tuberculosis: Implications for bacterial agglutination (494 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 0014-5793linking), 2010 Mar 19; 584(6): 1091-1096.
Impact Factor: 3.601
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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 (270 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Ruggiero A, Masullo M, Marasco D, Ruocco MR, Grimaldi P, Arcari P, Zagari A, Vitagliano L
* The dimeric structure of Sulfolobus solfataricus thioredoxin A2 and the basis of its thermostability (316 views)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2009 Dec; 77(4): 1004-1008.
Impact Factor: 3.085
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Merlino A, Russo Krauss I, Perillo M, Mattia CA, Ercole C, Picone D, Vergara A, Sica F
* Toward an Antitumor Form of Bovine Pancreatic Ribonuclease: The Crystal Structure of Three Noncovalent Dimeric Mutants (399 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1029-1037.
Impact Factor: 2.605
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Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (289 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
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Ruggiero A, Lanzotti MA, Ruocco MR, Grimaldi P, Marasco D, Arcari P, Masullo M, Zagari A, Vitagliano L
* Crystallization and preliminary X-ray crystallographic analysis of two dimeric hyperthermostable thioredoxins isolated from Sulfolobus solfataricus (337 views)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309), 2009 Jun; 65: 604-607.
Impact Factor: 0.551
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Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (294 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (411 views)
Dalton T (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
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Tornatore L, Montil SM, Marasco D, Dathan N, Vitale RM, Benedetti E, Pedone C, Papa S, Franzoso G, Ruvo M
* Gadd45beta dimerization does not affect MKK7 binding (360 views)
Adv Exp Med Biol (ISSN: 0065-2598, 0065-2598print), 2009; 611: 367-368.
Impact Factor: 2.02
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Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (342 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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Esposito L, Seydel A, Aiello R, Sorrentino G, Cendron L, Zanotti G, Zagari
* The crystal structure of the superoxide dismutase from Helicobacter pylori reveals a structured C-terminal extension (410 views)
Bba-Gen Subjects (ISSN: 1570-9639, 0006-3002, 0925-4439), 2008 Nov; 1784(11): 1601-1606.
Impact Factor: 2.233
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Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
* Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes (459 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.
Impact Factor: 5.52
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Merlino A, Varriale S, Coscia MR, Mazzarella L, Oreste U
* Structure and dimerization of the teleost transmembrane immunoglobulin region (377 views)
Journal Of Molecular Graphics & Modelling (ISSN: 1093-3263), 2008 Oct; 27(3): 401-407.
Impact Factor: 2.347
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Vitagliano L, Ruggiero A, Pedone C, Berisio R
* Conformational states and association mechanism of Yersinia pestis Caf1 subunits (322 views)
Biochem Biophys Res Commun (ISSN: 0006-291x, 1090-2104, 1090-2104electronic), 2008 Sep 8; 372(4): 804-810.
Impact Factor: 2.648
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Mercier Y, Santoro F, Reguero M, Improta R
* 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 (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Pensato S, Saviano M, Renda M, Leccia F, Pedone P, Pedone C, Romanelli A
* PNA zipper: inducing dimerization of the basic region of a bZip protein by a PNA duplex (244 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
Impact Factor: 1.654
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Dalla Serra M, Cirioni O, Vitale RM, Renzone G, Coraiola M, Giacometti A, Potrich C, Baroni E, Guella G, Sanseverino M, De Luca S, Scalise G, Amodeo P, Scaloni A
* Structural features of distinctin affecting peptide biological and biochemical properties (578 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 29; 47(30): 7888-7899.
Impact Factor: 3.379
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Esposito C, Pethoukov MV, Svergun DI, Ruggiero A, Pedone C, Pedone E, Berisio R
* Evidence for an elongated dimeric structure of heparin-binding hemagglutinin from Mycobacterium tuberculosis (460 views)
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2008 Jul; 190(13): 4749-4753.
Impact Factor: 3.636
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Ziaco B, Pensato S, D'Andrea LD, Benedetti E, Romanelli A
* Semisynthesis of dimeric proteins by expressed protein ligation (310 views)
Org Lett (ISSN: 1523-7060, 1523-7052, 1523-7052electronic), 2008 May 15; 10(10): 1955-1958.
Impact Factor: 5.128
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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 (276 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Tornatore L, Marasco D, Dathan N, Vitale RM, Benedetti E, Papa S, Franzoso G, Ruvo M, Monti SM
* Gadd45 beta forms a homodimeric complex that binds tightly to MKK7 (467 views)
J Mol Biol (ISSN: 0022-2836, 0022-2283, 1089-8638), 2008 Apr 18; 378(1): 97-111.
Impact Factor: 5.673
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De Simone A, Pedone C, Vitagliano L
* Structure, dynamics, and stability of assemblies of the human prion fragment SNQNNF (503 views)
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Feb 15; 366(3): 800-806.
Impact Factor: 2.648
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Merlino A, Ercole C, Picone D, Pizzo E, Mazzarella L, Sica F
* The buried diversity of bovine seminal ribonuclease: Shape and cytotoxicity of the swapped non-covalent form of the enzyme (451 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2008 Feb 15; 376(2): 427-437.
Impact Factor: 4.146
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Merlino A, Russo Krauss I, Castellano I, De Vendittis E, Vergara A, Sica F
* Crystallization and preliminary x-ray diffraction studies of a psychrophilic iron superoxide dismutase from Pseudoalteromonas haloplanktis (369 views)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2008; 15(4): 415-418.
Impact Factor: 1.281
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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
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (525 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Di Gaetano S, Guglielmi F, Arciello A, Mangione P, Monti M, Pagnozzi D, Raimondi S, Giorgetti S, Orru S, Canale C, Pucci P, Dobson CM, Bellotti V, Piccoli R
* Recombinant amyloidogenic domain of ApoA-I: analysis of its fibrillogenic potential (365 views)
Biochemical And Biophysical Research Communications (ISSN: 0006-291x, 0006-291xprint), 2006 Dec 8; 351(1): 223-228.
Impact Factor: 2.855
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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 (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (314 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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Santelli E, Leone M, Li C, Fukushima T, Preece NE, Olson AJ, Ely KR, Reed JC, Pellecchia M, Liddington RC, Matsuzawa S-I
* Structural analysis of Siah1-Siah-interacting protein interactions and insights into the assembly of an E3 ligase multiprotein complex (406 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Oct 7; 280(40): 34278-34287.
Impact Factor: 5.854
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Bucci E, Vitagliano L, Barone R, Sorrentino S, D'Alessio G, Graziano G
* On the thermal stability of the two dimeric forms of ribonuclease (417 views)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2005 Jul 1; 116(2): 89-95.
Impact Factor: 1.925
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Naddeo M, Vitagliano L, Russo A, Gotte G, D'Alessio G, Sorrentino S
* Interactions of the cytotoxic RNase A dimers with the cytosolic ribonuclease inhibitor (362 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2005 May 9; 579(12): 2663-2668.
Impact Factor: 3.415
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Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (367 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
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Esposito L, Daggett V
* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (438 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
Impact Factor: 3.848
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Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (602 views)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
Impact Factor: 4.507
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Lahr SJ, Engel DE, Stayrook SE, Maglio O, North B, Geremia S, Lombardi A, Degrado WF
* Analysis and design of turns in α-helical hairpins (471 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2005; 346(5): 1441-1454.
Impact Factor: 5.229
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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (480 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (379 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C
* The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family (839 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2004 Oct 8; 343(1): 137-146.
Impact Factor: 5.542
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Sica F, Di Fiore A, Merlino A, Mazzarella L
* Structure and stability of the non-covalent swapped dimer of bovine seminal ribonuclease - An enzyme tailored to evade ribonuclease protein inhibitor (443 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2004 Sep 27; 279(35): 36753-36760.
Impact Factor: 6.355
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Merlino A, Vitagliano L, Sica F, Zagari A, Mazzarella L
* Population shift vs induced fit: The case of bovine seminal ribonuclease swapping dimer (384 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004 Apr 15; 73(6): 689-695.
Impact Factor: 2.863
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Merlino A, Vitagliano L, Ceruso MA, Mazzarella L
* Dynamic properties of the N-terminal swapped dimer of ribonuclease (373 views)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Apr; 86(4): 2383-2391.
Impact Factor: 4.585
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (295 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (455 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Esposito L, Bruno I, Sica F, Raia CA, Giordano A, Rossi M, Mazzarella L, Zagari A
* Crystal structure of a ternary complex of the alcohol dehydrogenase from Sulfolobus solfataricus (529 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2003 Dec 16; 42(49): 14397-14407.
Impact Factor: 3.922
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Berisio R, Sica F, De Lorenzo C, Di Fiore A, Piccoli R, Zagari A, Mazzarella L
* Crystal Structure Of The Dimeric Un-Swapped Form Of Bovine Seminal Ribonuclease (383 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2003 Nov 6; 554(1-2): 105-110.
Impact Factor: 3.609
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Benzi C, Improta R, Scalmani G, Barone V
* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (304 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
Impact Factor: 2.931
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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De Simone G, Menchise V, Manco G, Mandrich L, Sorrentino N, Lang D, Rossi M, Pedone C
* The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon Archaeoglobus fulgidus (425 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2001 Nov 30; 314(3): 507-518.
Impact Factor: 5.826
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Vitagliano L, Adinolfi S, Sica F, Merlino A, Zagari A, Mazzarella L
A potential allosteric subsite generated by domain swapping in bovine seminal ribonuclease (381 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 29; 293(3): 569-577.
Impact Factor: 5.501
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Adinolfi S, Piccoli R, Sica F, Mazzarella L
BS-RNase tetramers: An example of domain-swapped oligomers (421 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 1996 Dec 2; 398(2-3): 326-332.
Impact Factor: 3.504
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111 Records (106 excluding Abstracts).
Total impact factor: 573.654 (555.976 excluding Abstracts).
Total 5 year impact factor: 604.829 (587.458 excluding Abstracts).
Total impact factor: 573.654 (555.976 excluding Abstracts).
Total 5 year impact factor: 604.829 (587.458 excluding Abstracts).
360 views. Last view on Saturday 18 March 2023, 6:51:25
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