Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (575 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037174384&partnerID=40&md5=c7c7c83d08cd8c14aa188b4ca98f7fbe
Keywords: Electronic State, Free Radicals, Magnetic Properties, Solutions, Solvents, Spectroscopic Analysis, Organic Compounds, Dipeptide, Aqueous Solution, Article, Calculation, Conformation, Density, Energy, Model, Molecular Interaction, Protein Conformation, Thermodynamics, Tyrosine, Water,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, via Cintia, 1-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134, Napoli, Italy
References:
Stubbe, J., (1989) Annu. Rev. Biochem.., 58, pp. 257-28
Stubbe, J., Van der Donk, W.A., (1998) Chem. Rev., 98, pp. 705-762
Whittaker, M.M., Whittaker, J.W., (1990) J. Biol. Chem., 265, pp. 9610-9613
Sjöberg, B.-M., Gräslund, A., (1983) Adv. Inorg. Biochem., 5, pp. 87-110
Barry, B.A., Babcock, G.T., (1987) Proc. Natl. Acad. Sci. U.S.A., 84, pp. 7099-7103
Smith, W.L., Eling, T.E., Kulmacz, R.J., Marnett, L.J., Tsai, A.L., (1992) Biochemistry, 31, pp. 3-7
Weil, J.A., Bolton, J.R., Wertz, J.E., (1994) Electron paramagnetic resonance: elementary theory and practical applications, , New York: Wiley
Saifutdinov, R.G., Larina, L.I., Vakul'skaya, T.I., Voronkov, M.G., (2001) Electron paramagnetic resonance in biochemistry and medicine, , Kluwer Academic/Plenum: New York
Bender, C.J., Sahlin, M., Babcock, G.T., Barry, B.A., Chandrashekar, T.K., Salowe, S.P., Stubbe, J., Sjöberg, B.-M., (1989) J. Am. Chem. Soc., 111, pp. 8076-8083
Hoganson, C.W., Sahlin, M., Sjöberg, B.-M., Babcock, G.T., (1996) J. Am. Chem. Soc., 118, pp. 4672-4679
Van Dam, P.J., Willems, J.P., Schmidt, P.P., Pötsch, S., Barra, A.L., Hagen, W.R., Hoffman, B.M., Gräslund, A., (1998) J. Am. Chem. Soc., 120, p. 5080
Hoganson, C.W., Babcock, G.T., (1992) Biochemistry, 31, pp. 11874-11880
Rigby, S.E.J., Nugent, J.H.A., O'Malley, P.J., (1994) Biochemistry, 33, pp. 1734-1742
Warncke, K., Babcock, G.T., McCracken, J., (1994) J. Am. Chem. Soc., 116, pp. 7332-7340
Allard, P., Barra, A.L., Schmidt, P.P., Atta, M., Graeslund, A., (1996) J. Am. Chem. Soc., 118, p. 895
Shi, W., Hoganson, M.E., Bender, C.J., Babcock, G.T., Palmer, G., Kulmacz, R.J., Tsai, A.-I., (2000) Biochemistry, 39, pp. 4112-4121
Hulsebosch, R.J., Van der Brinck, J.S., Nieuwenhuis, S.A.M., Gast, P., Raap, J., Lugtemburg, J., Hoff, A.J., (1997) J. Am. Chem. Soc., 119, pp. 8685-8694
Sealy, R.C., Harman, L., West, R.R., Mason, R.P., (1985) J. Am. Chem. Soc., 107, pp. 3401-3406
Barry, B.A., El-Deeb, M.K., Sandusky, P.O., Babcock, G.T., (1990) J. Biol. Chem., 265, pp. 20139-20143
Fassanella, E.I., Gordy, W., (1969) Proc. Natl. Acad. Sci. U.S.A., 62, pp. 299-304
Warnke, K., McCracken, J., (1995) J. Chem. Phys., 106, pp. 6829-6840
Mezzetti, A., Maniero, A.L., Brustolon, M., Giacometti, G., Brunel, L.C., (1999) J. Phys. Chem. A, 103, pp. 9636-9643
Un, S., Tang, X.S., Diner, B.A., (1996) Biochemistry, 35, pp. 679-684
Ivancich, A., Mattioli, T.A., Un, S., (1999) J. Am. Chem. Soc., 121, pp. 5743-5753
Un, S., Gerez, C., Elleingand, E., Fontecave, M., (2001) J. Am. Chem. Soc., 123, pp. 3048-3054
Engström, M., Himo, F., Gräslund, A., Minaev, B., Vahtras, O., Agren, H., (2000) J. Phys. Chem. A, 104, pp. 5149-5153
Himo, F., Graslund, F.A., Eriksson, L.A., (1997) Biophys. J., 72, p. 1556
O'Malley, P.J., Ellson, D., (1997) Biochim. Biophys. Acta, 1320, pp. 65-72
Wise, K.E., Brett Pate, J., Wheeler, R.A., (1999) J. Phys. Chem. B, 103, pp. 4764-4772
Boulet, A.M., Walter, E.D., Schwartz, D.A., Gerfen, G.J., Callis, P.R., Singel, D.J., (2000) Chem. Phys. Lett., pp. 108-114
Qin, Y., Wheeler, R.A., (1995) J. Chem. Phys., 102, pp. 1689-1698
Langella, E., Rega, N., Improta, R., Crescenzi, O., Barone, V., (2002) J. Comput. Chem., 23, p. 650
Warncke, K., Perry, M.S., (2001) Biochim. Biophys. Acta, 1545, pp. 1-5
Adamo, C., Subra, R., Di Matteo, A., Barone, V., (1998) J. Chem. Phys., 109, pp. 10244-10254
Adamo, C., Barone, V., Subra, R., (2000) Theor. Chem. Acc., 104, pp. 207-209
Salem, L., (1966) Molecular Orbital Theory of Conjugated Systems, , Benjamin, Inc.: New York
Rega, N., Cossi, M., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 134, p. 7550
Improta, R., Rega, N., Aleman, C., Barone, V., (2001) Macromolecules, 134, p. 7550
Jolibois, F., Cadet, J., Grand, A., Subra, R., Barone, V., Rega, N., (1998) J. Am. Chem. Soc., 120, p. 1864
Nielsen, P.A., Norrby, P.O., Liljefors, T., Rega, N., Barone, V., (2000) J. Am. Chem. Soc., 122, p. 3151
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2001) Gaussian 01, Development Version (Revision B.01), , Gaussian, Inc., Pittsburgh, PA
Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 23, p. 213
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Amovilli, C., Barone, V., Cammi, R., Cances, E., Cossi, M., Mennucci, B., Pomelli, C.S., Tomasi, J., (1998) Adv. Quantum Chem., 32, p. 227
Barone, V., Cossi, M., (1998) J. Phys. Chem. A, 102, p. 1995
Weltner, W., (1989) Magnetic Atoms and Molecules, , Dover: New York
Barone, V., Adamo, C., Grand, A., Brunel, Y., Fontecave, M., Subra, R., (1995) J. Am. Chem. Soc., 117, pp. 1083-1089
Kaschner, R., Hohl, D., (1998) J. Phys. Chem. A, 102, p. 5111
Beachy, M.D., Chasman, D., Murphy, R.B., Halgren, T.A., Friesner, R.A., (1997) J. Am. Chem. Soc., 119, p. 5908
Improta, R., Barone, V., Kudin, K., Scuseria, G.E., (2001) J. Chem. Phys., 114, p. 2541
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Avignon, M., Huong, P.V., Lascombe, J., (1969) Biopolymers, 8, p. 69
Bystrov, V.F., Portnova, S.L., Tsetlin, V.I., Ivanov, V.T., Ovchinnikov, Y., (1969) Tetrahedron, 25, p. 493
Benedetti, A., Di Blasio, B., Pavone, V., Pedone, C., Toniolo, C., Crisma, M., (1992) Biopolymers, 32, p. 453
Toniolo, C., Benedetti, E., (1991) Molecular Conformation and Biological Interactions: G.N. Ramachandran festschrift, , Balaram, P., Ramaeseshan, S., Eds.
Indian Institute of Science: India
Foster, J.P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Reed, A., Weinhold, F., (1983) J. Chem. Phys., 78, p. 4066
Glendening, E.D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Head-Gordon, T., Head-Gordon, M., Frisch, M.J., Brooks C.L. III, Pople, J., (1991) J. Am. Chem. Soc., 113, p. 5989
Gould, I.R., Cornell, W.D., Hillier, I.H., (1994) J. Am. Chem. Soc., 116, p. 9250
Adamo, C., Dillet, V., Barone, V., (1996) Chem. Phys. Lett., 263, p. 113
Kluwer Academic Publishers: Dordrecht, The Netherlands
Kirste, B., (1982) J. Magn. Reson., 62, p. 242
McConnell, H.M., Chesnut, D.B., (1958) J. Chem. Phys., 28, p. 107
McConnell, H.M., (1956) J. Chem. Phys., 24, p. 764
Fessenden, R.W., Schuler, R.H., (1963) J. Chem. Phys., 39, p. 2142
Symons, M.C.R., Pena-Nuñez, A., (1985) J. Chem. Soc., Faraday Trans. 1, 81, p. 2421
Improta, R., Scalmani, G., Barone, V., (2001) Chem. Phys. Lett., 336, p. 349
Barone, V., Bencini, A., Cossi, M., Di Matteo, A., Mattesini, M., Totti, F., (1998) J. Am. Chem. Soc., 120, p. 7069
Shortle, D., (2002) Protein Sci., 11, p. 18
Toth, G., Murphy, R., Lovas, S., (2001) Protein Eng., 14, p. 543
Whittaker, M. M., Whittaker, J. W., (1990) J. Biol. Chem., 265, pp. 9610-9613
Sj berg, B. -M., Gr slund, A., (1983) Adv. Inorg. Biochem., 5, pp. 87-110
Barry, B. A., Babcock, G. T., (1987) Proc. Natl. Acad. Sci. U. S. A., 84, pp. 7099-7103
Smith, W. L., Eling, T. E., Kulmacz, R. J., Marnett, L. J., Tsai, A. L., (1992) Biochemistry, 31, pp. 3-7
Weil, J. A., Bolton, J. R., Wertz, J. E., (1994) Electron paramagnetic resonance: elementary theory and practical applications, , New York: Wiley
Saifutdinov, R. G., Larina, L. I., Vakul'skaya, T. I., Voronkov, M. G., (2001) Electron paramagnetic resonance in biochemistry and medicine, , Kluwer Academic/Plenum: New York
Bender, C. J., Sahlin, M., Babcock, G. T., Barry, B. A., Chandrashekar, T. K., Salowe, S. P., Stubbe, J., Sj berg, B. -M., (1989) J. Am. Chem. Soc., 111, pp. 8076-8083
Hoganson, C. W., Sahlin, M., Sj berg, B. -M., Babcock, G. T., (1996) J. Am. Chem. Soc., 118, pp. 4672-4679
Van Dam, P. J., Willems, J. P., Schmidt, P. P., P tsch, S., Barra, A. L., Hagen, W. R., Hoffman, B. M., Gr slund, A., (1998) J. Am. Chem. Soc., 120, p. 5080
Hoganson, C. W., Babcock, G. T., (1992) Biochemistry, 31, pp. 11874-11880
Rigby, S. E. J., Nugent, J. H. A., O'Malley, P. J., (1994) Biochemistry, 33, pp. 1734-1742
Hulsebosch, R. J., Van der Brinck, J. S., Nieuwenhuis, S. A. M., Gast, P., Raap, J., Lugtemburg, J., Hoff, A. J., (1997) J. Am. Chem. Soc., 119, pp. 8685-8694
Sealy, R. C., Harman, L., West, R. R., Mason, R. P., (1985) J. Am. Chem. Soc., 107, pp. 3401-3406
Barry, B. A., El-Deeb, M. K., Sandusky, P. O., Babcock, G. T., (1990) J. Biol. Chem., 265, pp. 20139-20143
Fassanella, E. I., Gordy, W., (1969) Proc. Natl. Acad. Sci. U. S. A., 62, pp. 299-304
Un, S., Tang, X. S., Diner, B. A., (1996) Biochemistry, 35, pp. 679-684
Engstr m, M., Himo, F., Gr slund, A., Minaev, B., Vahtras, O., Agren, H., (2000) J. Phys. Chem. A, 104, pp. 5149-5153
O'Malley, P. J., Ellson, D., (1997) Biochim. Biophys. Acta, 1320, pp. 65-72
Wise, K. E., Brett Pate, J., Wheeler, R. A., (1999) J. Phys. Chem. B, 103, pp. 4764-4772
Boulet, A. M., Walter, E. D., Schwartz, D. A., Gerfen, G. J., Callis, P. R., Singel, D. J., (2000) Chem. Phys. Lett., pp. 108-114
Nielsen, P. A., Norrby, P. O., Liljefors, T., Rega, N., Barone, V., (2000) J. Am. Chem. Soc., 122, p. 3151
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Pople, J. A., (2001) Gaussian 01, Development Version (Revision B. 01), , Gaussian, Inc., Pittsburgh, PA
Hariharan, P. C., Pople, J. A., (1973) Theor. Chim. Acta, 23, p. 213
Miertu, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Beachy, M. D., Chasman, D., Murphy, R. B., Halgren, T. A., Friesner, R. A., (1997) J. Am. Chem. Soc., 119, p. 5908
Bystrov, V. F., Portnova, S. L., Tsetlin, V. I., Ivanov, V. T., Ovchinnikov, Y., (1969) Tetrahedron, 25, p. 493
Foster, J. P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Glendening, E. D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Gould, I. R., Cornell, W. D., Hillier, I. H., (1994) J. Am. Chem. Soc., 116, p. 9250
McConnell, H. M., Chesnut, D. B., (1958) J. Chem. Phys., 28, p. 107
McConnell, H. M., (1956) J. Chem. Phys., 24, p. 764
Fessenden, R. W., Schuler, R. H., (1963) J. Chem. Phys., 39, p. 2142
Symons, M. C. R., Pena-Nu ez, A., (1985) J. Chem. Soc., Faraday Trans. 1, 81, p. 2421
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037174384&partnerID=40&md5=c7c7c83d08cd8c14aa188b4ca98f7fbe
Keywords: Electronic State, Free Radicals, Magnetic Properties, Solutions, Solvents, Spectroscopic Analysis, Organic Compounds, Dipeptide, Aqueous Solution, Article, Calculation, Conformation, Density, Energy, Model, Molecular Interaction, Protein Conformation, Thermodynamics, Tyrosine, Water,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, via Cintia, 1-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134, Napoli, Italy
References:
Stubbe, J., (1989) Annu. Rev. Biochem.., 58, pp. 257-28
Stubbe, J., Van der Donk, W.A., (1998) Chem. Rev., 98, pp. 705-762
Whittaker, M.M., Whittaker, J.W., (1990) J. Biol. Chem., 265, pp. 9610-9613
Sjöberg, B.-M., Gräslund, A., (1983) Adv. Inorg. Biochem., 5, pp. 87-110
Barry, B.A., Babcock, G.T., (1987) Proc. Natl. Acad. Sci. U.S.A., 84, pp. 7099-7103
Smith, W.L., Eling, T.E., Kulmacz, R.J., Marnett, L.J., Tsai, A.L., (1992) Biochemistry, 31, pp. 3-7
Weil, J.A., Bolton, J.R., Wertz, J.E., (1994) Electron paramagnetic resonance: elementary theory and practical applications, , New York: Wiley
Saifutdinov, R.G., Larina, L.I., Vakul'skaya, T.I., Voronkov, M.G., (2001) Electron paramagnetic resonance in biochemistry and medicine, , Kluwer Academic/Plenum: New York
Bender, C.J., Sahlin, M., Babcock, G.T., Barry, B.A., Chandrashekar, T.K., Salowe, S.P., Stubbe, J., Sjöberg, B.-M., (1989) J. Am. Chem. Soc., 111, pp. 8076-8083
Hoganson, C.W., Sahlin, M., Sjöberg, B.-M., Babcock, G.T., (1996) J. Am. Chem. Soc., 118, pp. 4672-4679
Van Dam, P.J., Willems, J.P., Schmidt, P.P., Pötsch, S., Barra, A.L., Hagen, W.R., Hoffman, B.M., Gräslund, A., (1998) J. Am. Chem. Soc., 120, p. 5080
Hoganson, C.W., Babcock, G.T., (1992) Biochemistry, 31, pp. 11874-11880
Rigby, S.E.J., Nugent, J.H.A., O'Malley, P.J., (1994) Biochemistry, 33, pp. 1734-1742
Warncke, K., Babcock, G.T., McCracken, J., (1994) J. Am. Chem. Soc., 116, pp. 7332-7340
Allard, P., Barra, A.L., Schmidt, P.P., Atta, M., Graeslund, A., (1996) J. Am. Chem. Soc., 118, p. 895
Shi, W., Hoganson, M.E., Bender, C.J., Babcock, G.T., Palmer, G., Kulmacz, R.J., Tsai, A.-I., (2000) Biochemistry, 39, pp. 4112-4121
Hulsebosch, R.J., Van der Brinck, J.S., Nieuwenhuis, S.A.M., Gast, P., Raap, J., Lugtemburg, J., Hoff, A.J., (1997) J. Am. Chem. Soc., 119, pp. 8685-8694
Sealy, R.C., Harman, L., West, R.R., Mason, R.P., (1985) J. Am. Chem. Soc., 107, pp. 3401-3406
Barry, B.A., El-Deeb, M.K., Sandusky, P.O., Babcock, G.T., (1990) J. Biol. Chem., 265, pp. 20139-20143
Fassanella, E.I., Gordy, W., (1969) Proc. Natl. Acad. Sci. U.S.A., 62, pp. 299-304
Warnke, K., McCracken, J., (1995) J. Chem. Phys., 106, pp. 6829-6840
Mezzetti, A., Maniero, A.L., Brustolon, M., Giacometti, G., Brunel, L.C., (1999) J. Phys. Chem. A, 103, pp. 9636-9643
Un, S., Tang, X.S., Diner, B.A., (1996) Biochemistry, 35, pp. 679-684
Ivancich, A., Mattioli, T.A., Un, S., (1999) J. Am. Chem. Soc., 121, pp. 5743-5753
Un, S., Gerez, C., Elleingand, E., Fontecave, M., (2001) J. Am. Chem. Soc., 123, pp. 3048-3054
Engström, M., Himo, F., Gräslund, A., Minaev, B., Vahtras, O., Agren, H., (2000) J. Phys. Chem. A, 104, pp. 5149-5153
Himo, F., Graslund, F.A., Eriksson, L.A., (1997) Biophys. J., 72, p. 1556
O'Malley, P.J., Ellson, D., (1997) Biochim. Biophys. Acta, 1320, pp. 65-72
Wise, K.E., Brett Pate, J., Wheeler, R.A., (1999) J. Phys. Chem. B, 103, pp. 4764-4772
Boulet, A.M., Walter, E.D., Schwartz, D.A., Gerfen, G.J., Callis, P.R., Singel, D.J., (2000) Chem. Phys. Lett., pp. 108-114
Qin, Y., Wheeler, R.A., (1995) J. Chem. Phys., 102, pp. 1689-1698
Langella, E., Rega, N., Improta, R., Crescenzi, O., Barone, V., (2002) J. Comput. Chem., 23, p. 650
Warncke, K., Perry, M.S., (2001) Biochim. Biophys. Acta, 1545, pp. 1-5
Adamo, C., Subra, R., Di Matteo, A., Barone, V., (1998) J. Chem. Phys., 109, pp. 10244-10254
Adamo, C., Barone, V., Subra, R., (2000) Theor. Chem. Acc., 104, pp. 207-209
Salem, L., (1966) Molecular Orbital Theory of Conjugated Systems, , Benjamin, Inc.: New York
Rega, N., Cossi, M., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 134, p. 7550
Improta, R., Rega, N., Aleman, C., Barone, V., (2001) Macromolecules, 134, p. 7550
Jolibois, F., Cadet, J., Grand, A., Subra, R., Barone, V., Rega, N., (1998) J. Am. Chem. Soc., 120, p. 1864
Nielsen, P.A., Norrby, P.O., Liljefors, T., Rega, N., Barone, V., (2000) J. Am. Chem. Soc., 122, p. 3151
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (2001) Gaussian 01, Development Version (Revision B.01), , Gaussian, Inc., Pittsburgh, PA
Hariharan, P.C., Pople, J.A., (1973) Theor. Chim. Acta, 23, p. 213
Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Amovilli, C., Barone, V., Cammi, R., Cances, E., Cossi, M., Mennucci, B., Pomelli, C.S., Tomasi, J., (1998) Adv. Quantum Chem., 32, p. 227
Barone, V., Cossi, M., (1998) J. Phys. Chem. A, 102, p. 1995
Weltner, W., (1989) Magnetic Atoms and Molecules, , Dover: New York
Barone, V., Adamo, C., Grand, A., Brunel, Y., Fontecave, M., Subra, R., (1995) J. Am. Chem. Soc., 117, pp. 1083-1089
Kaschner, R., Hohl, D., (1998) J. Phys. Chem. A, 102, p. 5111
Beachy, M.D., Chasman, D., Murphy, R.B., Halgren, T.A., Friesner, R.A., (1997) J. Am. Chem. Soc., 119, p. 5908
Improta, R., Barone, V., Kudin, K., Scuseria, G.E., (2001) J. Chem. Phys., 114, p. 2541
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Avignon, M., Huong, P.V., Lascombe, J., (1969) Biopolymers, 8, p. 69
Bystrov, V.F., Portnova, S.L., Tsetlin, V.I., Ivanov, V.T., Ovchinnikov, Y., (1969) Tetrahedron, 25, p. 493
Benedetti, A., Di Blasio, B., Pavone, V., Pedone, C., Toniolo, C., Crisma, M., (1992) Biopolymers, 32, p. 453
Toniolo, C., Benedetti, E., (1991) Molecular Conformation and Biological Interactions: G.N. Ramachandran festschrift, , Balaram, P., Ramaeseshan, S., Eds.
Indian Institute of Science: India
Foster, J.P., Weinhold, F., (1980) J. Am. Chem. Soc., 102, p. 7211
Reed, A., Weinhold, F., (1983) J. Chem. Phys., 78, p. 4066
Glendening, E.D., Weinhold, F., (1998) J. Comput. Chem., 19, p. 593
Head-Gordon, T., Head-Gordon, M., Frisch, M.J., Brooks C.L. III, Pople, J., (1991) J. Am. Chem. Soc., 113, p. 5989
Gould, I.R., Cornell, W.D., Hillier, I.H., (1994) J. Am. Chem. Soc., 116, p. 9250
Adamo, C., Dillet, V., Barone, V., (1996) Chem. Phys. Lett., 263, p. 113
Kluwer Academic Publishers: Dordrecht, The Netherlands
Kirste, B., (1982) J. Magn. Reson., 62, p. 242
McConnell, H.M., Chesnut, D.B., (1958) J. Chem. Phys., 28, p. 107
McConnell, H.M., (1956) J. Chem. Phys., 24, p. 764
Fessenden, R.W., Schuler, R.H., (1963) J. Chem. Phys., 39, p. 2142
Symons, M.C.R., Pena-Nuñez, A., (1985) J. Chem. Soc., Faraday Trans. 1, 81, p. 2421
Improta, R., Scalmani, G., Barone, V., (2001) Chem. Phys. Lett., 336, p. 349
Barone, V., Bencini, A., Cossi, M., Di Matteo, A., Mattesini, M., Totti, F., (1998) J. Am. Chem. Soc., 120, p. 7069
Shortle, D., (2002) Protein Sci., 11, p. 18
Toth, G., Murphy, R., Lovas, S., (2001) Protein Eng., 14, p. 543
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Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
The conformational and spectroscopic properties of the tyrosyl radical dipeptide analogue (T(R)-DA) are investigated both in gas phase and in aqueous solution by means of density functional calculations. Electronic interactions between backbone and side chain, determining the relative stability of the different energy minimums, depend on the electronic state of the phenoxy substituent. As a consequence, (i) the conformational behavior of T(R)DA is quite different from that of the tyrosine dipeptide analogue, and (ii) the energy required for the homolytic breaking of the OH bond depends on the adopted conformation. The calculated hyperfine coupling constants are in good agreement with the available experimental results. Side-chain-backbone interactions cause an asymmetrization of the magnetic properties of the phenoxy ring and deviations from McConnell relationship. Solvent effects, taken into account by means of a combined discrete/continuum model, significantly affect both the conformational and the magnetic behavior of T(R)-DA.
The conformational and spectroscopic properties of the tyrosyl radical dipeptide analogue (T(R)-DA) are investigated both in gas phase and in aqueous solution by means of density functional calculations. Electronic interactions between backbone and side chain, determining the relative stability of the different energy minimums, depend on the electronic state of the phenoxy substituent. As a consequence, (i) the conformational behavior of T(R)DA is quite different from that of the tyrosine dipeptide analogue, and (ii) the energy required for the homolytic breaking of the OH bond depends on the adopted conformation. The calculated hyperfine coupling constants are in good agreement with the available experimental results. Side-chain-backbone interactions cause an asymmetrization of the magnetic properties of the phenoxy ring and deviations from McConnell relationship. Solvent effects, taken into account by means of a combined discrete/continuum model, significantly affect both the conformational and the magnetic behavior of T(R)-DA.
Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
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Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
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Roviello V, Scognamiglio PL, Caruso U, Vicidomini C, Roviello GN
* Evaluating In Silico the Potential Health and Environmental Benefits of Houseplant Volatile Organic Compounds for an Emerging 'Indoor Forest Bathing' Approach (34 views)
Int J Environ Res Public Health (ISSN: 1660-4601linking), 2022 Jan 16; 19(1): 273-273.
Impact Factor: 3.39
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Roviello V, Gilhen-baker M, Vicidomini C, Roviello GN
* Forest-bathing and physical activity as weapons against COVID-19: a review (152 views)
Environ Chem Lett (ISSN: 1610-3653linking), 2022; 20(1): 131-140.
Impact Factor: 13.615
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Roviello V, Roviello GN
* Less COVID-19 deaths in southern and insular Italy explained by forest bathing, Mediterranean environment, and antiviral plant volatile organic compounds (18 views)
Environ Chem Lett (ISSN: 1610-3653linking), 2022; 20(1): 7-17.
Impact Factor: 13.615
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Roviello V, Roviello GN
* Less COVID-19 deaths in southern and insular Italy explained by forest bathing, Mediterranean environment, and antiviral plant volatile organic compounds (34 views)
Environ Chem Lett (ISSN: 1610-3653linking), 2021 Nov; N/D: 1-11.
Impact Factor: 9.027
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Roviello V, Gilhen-baker M, Vicidomini C, Roviello GN
* Forest-bathing and physical activity as weapons against COVID-19: a review (15 views)
Environ Chem Lett (ISSN: 1610-3653linking), 2021 Oct; N/D: 1-10.
Impact Factor: 9.027
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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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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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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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Deiana M, Mettra B, Martinez-fernandez L, Mazur LM, Pawlik K, Andraud C, Samoc M, Improta R, Monnereau C, Matczyszyn K
* Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe (414 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Dec 7; 8(23): 5915-5920.
Impact Factor: 8.709
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Oliveri V, Bellia F, Vecchio G
* Cyclodextrin Nanoparticles Bearing 8-Hydroxyquinoline Ligands as Multifunctional Biomaterials (752 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(18): 4442-4449.
Impact Factor: 5.16
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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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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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Perrino C, Schiattarella GG, Sannino A, Pironti G, Petretta MP, Cannavo A, Gargiulo G, Ilardi F, Magliulo F, Franzone A, Carotenuto G, Serino F, Altobelli GG, Cimini V, Cuocolo A, Lombardi A, Goglia F, Indolfi C, Trimarco B, Esposito G
* Genetic deletion of uncoupling protein 3 exaggerates apoptotic cell death in the ischemic heart leading to heart failure (428 views)
J Am Heart Assoc Journal Of The American Heart Association (ISSN: 2047-9980), 2013 May 20; 2(3): e000086-e000086.
Impact Factor: 2.882
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Travaglia A, La Mendola D, Magrì A, Nicoletti VG, Pietropaolo A, Rizzarelli E
* Copper, BDNF and Its N-terminal domain: inorganic features and biological perspectives (506 views)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2012 Dec 3; 18(49): 15618-15631.
Impact Factor: 5.831
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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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La Mendola D, Magrì A, Vagliasindi LI, Hansson Ö, Bonomo RP, Rizzarelli E
* Copper(II) complex formation with a linear peptide encompassing the putative cell binding site of angiogenin (448 views)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2010 Nov 28; 39(44): 10678-10684.
Impact Factor: 3.647
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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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La Mendola D, Magrì A, Campagna T, Campitiello MA, Raiola L, Isernia C, Hansson O, Bonomo RP, Rizzarelli E
* A doppel alpha-helix peptide fragment mimics the copper(II) interactions with the whole protein (1115 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2010 Jun 1; 16(21): 6212-6223.
Impact Factor: 5.476
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D'Urso L, Grasso G, Messina E, Bongiorno C, Scuderi V, Scalese S, Puglisi O, Spoto G, Compagnini G
* The Role of Linear Carbon Chains in the Aggregation of Copper, Silver, and Gold Nanoparticles (521 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Jan 21; 114(2): 907-915.
Impact Factor: 4.524
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Visco AM, Campo N, Vagliasindi LI, Tabbì G
* STUDY OF THE RADICAL SPECIES INDUCED BY ELECTRON-BEAM IRRADIATION IN VACUUM ON BIOMEDICAL UHMWPE (268 views)
International Journal Of Polymer Analysis And Characterization (ISSN: 1023-666x), 2010; 15(7): 424-437.
Impact Factor: 0.814
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Santoro F, Barone V, Lami A, Improta R
* 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.
Impact Factor: 3.454
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Merlino A, Vitagliano L, Howes BD, Verde C, Di Prisco G, Smulevich G, Sica F, Vergara A
* Combined Crystallographic and Spectroscopic Analysis of Trematomus bernacchii Hemoglobin Highlights Analogies and Differences in the Peculiar Oxidation Pathway of Antarctic Fish Hemoglobins (413 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1117-1125.
Impact Factor: 2.605
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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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Vaccaro M, Mangiapia G, Paduano L, Gianolio E, Accardo A, Tesauro D, Morelli G
* Structural and relaxometric characterization of peptide aggregates containing gadolinium complexes as potential selective contrast agents in MRI (573 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2007 Dec 3; 8(17): 2526-2538.
Impact Factor: 3.502
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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D'Agata R, Grasso G, Parlato S, Simone S, Spoto G
* The use of atmospheric pressure laser desorption mass spectrometry for the study of iron-gall ink (274 views)
Appl Phys A (ISSN: 0947-8396), 2007; 89(1): 91-95.
Impact Factor: 1.857
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (274 views)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
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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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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (469 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Cucinotta V, Giuffrida A, Maccarrone G, Messina M, Puglisi A, Rizzarelli E, Vecchio G
* Coordination properties of 3-functionalized β-cyclodextrins. Thermodynamic stereoselectivity of copper(II) complexes of the A, B-diamino derivative and its exploitation in LECE (356 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2005 Sep 21; (16): 2731-2736.
Impact Factor: 3.003
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Pappalardo M, Milardi D, Grasso D, La Rosa C
* Phase behaviour of polymer-grafted DPPC membranes for drug delivery systems design (302 views)
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2005 May; 80(2): 413-418.
Impact Factor: 1.425
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De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (359 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
Impact Factor: 2.545
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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (575 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Berisio R, Granata V, Vitagliano L, Zagari A
* Characterization of Collagen-Like Heterotrimers: Implications for Triple-Helix Stability (476 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004 Apr 15; 73(6): 682-688.
Impact Factor: 2.863
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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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Lombardi A, Nastri F, Marasco D, Maglio O, De Sanctis G, Sinibaldi F, Santucci R, Coletta M, Pavone V
* Design of a new mimochrome with unique topology (534 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2003 Nov 21; 9(22): 5643-5654.
Impact Factor: 4.353
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Celentano L, Laccetti P, Liuzzi R, Mettivier G, Montesi MC, Autiero M, Riccio P, Roberti G, Russo P, Salvatore M
* Preliminary Tests of a Prototype System for Optical and Radionuclide Imaging in Small Animals (391 views)
Ieee Transactions On Nuclear Science (ISSN: 0018-9499), 2003 Oct; 50(5II): 1693-1701.
Impact Factor: 1.119
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (381 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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D'Amore M, Improta R, Barone V
* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (238 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
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Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (642 views)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
Impact Factor: 4.566
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Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Messina M
* The Simultaneous Separation Of Different Enantiomeric Pairs In Capillary Electrophoresis By Mixing Different Hemispherodextrins, A Very Versatile Class Of Receptors (258 views)
J Chromatogr A (ISSN: 0021-9673, 0021-9673linking), 2002 Dec 6; 979(1-2): 137-145.
Impact Factor: 3.098
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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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Celentano L, Laccetti P, Liuzzi R, Mettivier G, Montesi MC, Autiero M, Riccio P, Roberti G, Russo P, Salvatore M
* Preliminary tests of a prototype system for optical and radionuclide imaging in small animals (333 views)
Ieee Nuclear Science Symposium And Medical Imaging Conference, 2002; 3: 1746-1750.
Impact Factor: 0
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (280 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
* Comparison of control of Listeria by nitric oxide redox chemistry from murine macrophages and no donors: Insights into listeriocidal activity of oxidative and nitrosative stress (688 views)
Free Radic Biol Med (ISSN: 0891-5849, 0891-5849linking, 1873-4596electronic), 2001 Feb 1; 30(3): 268-276.
Impact Factor: 5.082
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Zanotti G, Falcigno L, Saviano M, D'Auria G, Bruno BM, Campanile T, Paolillo L
* Solid state and solution conformation of [Ala7]-phalloidin: A synthetic phallotoxin analogue (463 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001; 7(7): 1479-1485.
Impact Factor: 4.614
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Wink DA, Vodovotz Y, Grisham MB, DeGraff W, Cook JC, Pacelli R, Krishna M, Mitchell JB
Antioxidant effects of nitric oxide (351 views)
Method Enzymol (ISSN: 0076-6879, 1557-7988electronic), 1998; 301: 413-424.
Impact Factor: 2.823
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Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (396 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
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51 Records (47 excluding Abstracts).
Total impact factor: 239.271 (230.179 excluding Abstracts).
Total 5 year impact factor: 273.644 (264.577 excluding Abstracts).
Total impact factor: 239.271 (230.179 excluding Abstracts).
Total 5 year impact factor: 273.644 (264.577 excluding Abstracts).
575 views. Last view on Monday 27 March 2023, 14:19:40
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