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Abstract:

By means of combined quantum-classical molecular (QM/MM) dynamics simulations, we investigated the structural properties and the vibrational spectra in aqueous solution of four possible intermediate species of the oxidation of nitroxyl (HNO/NO-) by dioxygen, the cis- and trans-isomers of peroxynitrous acid and nitroxyl-dioxygen adduct. Our study suggests that Raman spectroscopy will provide signals for discrimination between the peroxynitrous acid isomers from both adducts, and that infrared spectroscopy will probably assist the discrimination between the cis-peroxynitrous acid isomer from the other compounds considered. This application of hybrid simulation methods highlights the benefits of explicit solvent representations. © 2008 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution
Autor:Guardia, C.M.A.; González Lebrero, M.C.; Bari, S.E.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE, Facultad de Ciencias Exactas y Naturales, Pab. II, P. 1, C1428EHA Buenos Aires, Argentina
Palabras clave:Aqueous solutions; Dynamics simulations; Quantum-classical; Structural properties; Vibrational spectra; Solutions
Año:2008
Volumen:463
Número:1-3
Página de inicio:112
Página de fin:116
DOI: http://dx.doi.org/10.1016/j.cplett.2008.08.064
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
CODEN:CHPLB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v463_n1-3_p112_Guardia

Referencias:

  • Wink, D.A., (2003) Am. J. Physiol., Heart Circ. Physiol., 285, pp. H2264
  • Ellis, A., Li, C., Rand, M.J., (2000) Br. J. Pharmacol., 129, p. 315
  • Wanstall, J.C., Jeffery, T.K., Gambino, A., Lovren, F., Triggle, C.R., (2001) Br. J. Pharmacol., 134, p. 463
  • Fukuto, J.M., Wallace, G.C., Hszieh, R., Chaudhuri, G., (1992) Biochem. Pharmacol., 43, p. 607
  • Bermejo, E., Saenz, D.A., Alberto, F., Rosenstein, R.E., Bari, S.E., Lazzari, M.A., (2005) Thromb. Haemost., 94, p. 578
  • Lopez, B.E., Shinyashiki, M., Han, T.H., Fukuto, J.M., (2007) Free Radical Biol. Med., 42, p. 482
  • Wink, D.A., (1998) Arch. Biochem. Biophys., 351, p. 66
  • Paolocci, N., (2007) Pharmacol. Ther., 113, p. 442
  • Miranda, K.M., Nagasawa, H.T., Toscano, J.P., (2005) Curr. Top. Med. Chem., 5, p. 649
  • Angeli, A., (1903) Gazz. Chim. Ital., 33, p. 245
  • Bonner, F.T., Ravid, B., (1975) Inorg. Chem., 14, p. 558
  • Donald, C.E., Hughes, M.N., Thompson, J.M., Bonner, F.T., (1986) Inorg. Chem., 25, p. 2676
  • Dutton, A.S., Fukuto, J.M., Houk, K.N., (2004) J. Am. Chem. Soc., 126, p. 3795
  • Dutton, A.S., Suhrada, C.P., Miranda, K.M., Wink, D.A., Fukuto, J.M., Houk, K.N., (2006) Inorg. Chem., 45, p. 2448
  • Liochev, S.I., Fridovich, I., (2003) Free. Radical Biol. Med., 24, p. 1399
  • Amatore, C., Arbault, S., Ducrocq, C., Hu, S., Tapsoba, I., (2007) Chem. Med. Chem., 2, p. 898
  • Shafirovich, V., Lymar, S.V., (2002) Proc. Natl. Acad. Sci., 99, p. 7340
  • Liu, Y., Liu, W., Li, H., Liu, J., Yang, Y., (2006) J. Phys. Chem. A, 110, p. 11760
  • Bartberger, M.D., (2002) Proc. Natl. Acad. Sci., 99, p. 10958
  • Dutton, A.S., Fukuto, J.M., Houk, K.N., (2005) Inorg. Chem., 44, p. 4024
  • Miranda, K.M., (2003) Proc. Natl. Acad. Sci., 100, p. 9196
  • Doyle, M.P., Mahapatro, S.N., Broene, R.D., Guy, J.K., (1988) J. Am. Chem. Soc., 110, p. 593
  • Ensley, H.E., Mahadevan, S., (1989) Tetrahedron Lett., 30, p. 3255
  • Farmer, P.J., Sulc, F., (2005) J. Inorg. Biochem., 99, p. 166
  • Li, A.Y., (2006) J. Phys. Chem A., 110, p. 10805
  • Poskrebyshev, G.A., Shafirovich, V., Lymar, S.V., (2004) J. Am. Chem. Soc., 126, p. 891
  • Fukuto, J.M., Hobbs, A.J., Ignarro, L.J., (1993) Biochem. Biophys. Res. Commun., 196, p. 707
  • Ischiopoulos, H., Zhu, L., Beckman, J., (1992) Arch. Biochem. Biophys., 298, p. 446
  • Squadrito, G.L., Pryor, W.A., (1998) Free. Radical. Biol. Med., 25, p. 392
  • Miranda, K.M., (2001) J. Biol. Chem., 276, p. 1720
  • Miranda, K.M., (2002) Arch. Biochem. Biophys., 401, p. 134
  • Miranda, K.M., (2005) J. Am. Chem. Soc., 127, p. 722
  • Tsai, J.M., Harrison, J.G., Martin, J.C., Hamilton, T.P., van der Woerd, M., Jablonsky, M.J., Beckman, J.S., (1994) J. Am. Chem. Soc., 116, p. 4115
  • Padmaja, S., Kissner, R., Bounds, P.L., Koppenol, W.H., (1998) Helv. Chim. Acta, 81, p. 1201
  • Kohn, W., Sham, L.J., (1965) Phys. Rev. A, 140, p. 1133
  • Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R., Klein, M.L., (1983) J. Chem. Phys., 79, p. 926
  • Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865
  • Godbout, N., Salahub, D.R., Andzelm, J., Wimmer, E., (1992) Can. J. Chem., 70, p. 560
  • Allen, M.P., Tildesley, D.J., (1987) Computer Simulation of Liquids, , Clarendon, Oxford
  • Ryckaert, J.P., Ciccotti, G., Berendsen, H.J.C., (1977) J. Comput. Phys., 23, p. 327
  • González Lebrero, M.C., Perissinotti, L.L., Estrin, D.A., (2005) J. Phys. Chem. A, 109, p. 9598
  • Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., Di Nola, A., Haak, J.R., (1984) J. Chem. Phys., 81, p. 3684
  • Cossi, M., Barone, V., Cammi, R., Tomasi, J., (1996) J. Chem. Phys. Lett., 255, p. 327
  • Leach, A.R., (2001) Molecular Modelling: Principles and Applications, , Prentice-Hall, New York
  • Noid, D.W., Koszykowsi, M.L., Marcus, R.A., (1977) J. Chem. Phys., 67, p. 404
  • Elola, M.D., Laria, D., Estrin, D.A., (1999) J. Phys. Chem. A, 103, p. 5105
  • Bikiel, D.E., di Salvo, F., González Lebrero, M.C., Doctorovich, F., Estrin, D.A., (2005) Inorg. Chem., 44, p. 5286
  • M.J. Frisch et al., Gaussian 98, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 1998

Citas:

---------- APA ----------
Guardia, C.M.A., González Lebrero, M.C., Bari, S.E. & Estrin, D.A. (2008) . QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution. Chemical Physics Letters, 463(1-3), 112-116.
http://dx.doi.org/10.1016/j.cplett.2008.08.064
---------- CHICAGO ----------
Guardia, C.M.A., González Lebrero, M.C., Bari, S.E., Estrin, D.A. "QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution" . Chemical Physics Letters 463, no. 1-3 (2008) : 112-116.
http://dx.doi.org/10.1016/j.cplett.2008.08.064
---------- MLA ----------
Guardia, C.M.A., González Lebrero, M.C., Bari, S.E., Estrin, D.A. "QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution" . Chemical Physics Letters, vol. 463, no. 1-3, 2008, pp. 112-116.
http://dx.doi.org/10.1016/j.cplett.2008.08.064
---------- VANCOUVER ----------
Guardia, C.M.A., González Lebrero, M.C., Bari, S.E., Estrin, D.A. QM-MM investigation of the reaction products between nitroxyl and O2 in aqueous solution. Chem. Phys. Lett. 2008;463(1-3):112-116.
http://dx.doi.org/10.1016/j.cplett.2008.08.064