QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water
We have investigated the reaction of peroxynitrite with carbon dioxide in aqueous solution by means of combined quantum-classical (QM-MM) molecular dynamics simulations. In our QM-MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set, and the solvent was descr...
Guardado en:
| Autor principal: | |
|---|---|
| Otros Autores: | |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
2007
|
| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06619caa a22006737a 4500 | ||
|---|---|---|---|
| 001 | PAPER-6505 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203612.0 | ||
| 008 | 190411s2007 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-36049008098 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a González Lebrero, M.C. | |
| 245 | 1 | 0 | |a QM-MM investigation of the reaction of peroxynitrite with carbon dioxide in water |
| 260 | |c 2007 | ||
| 270 | 1 | 0 | |m Estrin, D.A.; Departamento de Química Inorgánica, Analítica Y Química Física, INQUIMAE-CONICET, Pabellón 2, C1428EHA, Buenos Aires, Argentina; email: dario@qi.fcen.uba.ar |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a Beckman, J.S., Beckman, T.W., Chen, J., Marshall, P.A., Freeman, B.A., (1990) Proc. Natl. Acad. Sci. U.S.A, 87, pp. 1620-1624 | ||
| 504 | |a Pryor, W.A., Jin, X., Squadrito, G.L., (1994) Proc. Natl. Acad. Sci. U.S.A, 91, pp. 11173-11177 | ||
| 504 | |a Squadrito, G.L., Jin, X., Pryor, W.A., (1995) Arch. Biochem. Biophys, 322, pp. 53-59 | ||
| 504 | |a Radi, R., Beckman, J.S., Bush, K.M., Freeman, B.A., (1991) J. Biol. Chem, 266, pp. 4244-4250 | ||
| 504 | |a Keith, W.G., Powell, R.E., (1969) J. Chem. Soc, A, pp. 90-90 | ||
| 504 | |a Radi, R., Cosgrove, T.P., Beckman, J.S., Freeman, B.A., (1993) Biochem. J, 290, pp. 51-57 | ||
| 504 | |a Houk, K.N., Condroski, K.R., Pryor, W.A., (1996) J. Am. Chem. Soc, 118, pp. 13002-13006 | ||
| 504 | |a Squadrito, G.L., Pryor, W.A., (2002) Chem. Res. Toxicol, 15, pp. 885-895 | ||
| 504 | |a Kohn, W., Sham, L.J., (1965) Phys. Rev. A, 140, pp. 1133-1138 | ||
| 504 | |a Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L., (1983) J. Chem. Phys, 79, pp. 926-935 | ||
| 504 | |a Vosko, S.H., Wilk, L., Nusair, M., (1980) Can. J. Phys, 58, pp. 1200-1211 | ||
| 504 | |a Perdew, J.P., (1986) Phys. Rev. B, 33, pp. 8822-8824 | ||
| 504 | |a Becke, A.D., (1988) Phys. Rev. A, 38, pp. 3098-3100 | ||
| 504 | |a Godbout, N., Salahub, D.R., Andzelm, J., Wimmer, E., (1992) Can. J. Chem, 70, pp. 560-571 | ||
| 504 | |a Gonzalez Lebrero, M.C., Bikiel, D.E., Elola, M.D., Estrin, D.A., Roitberg, A.E., (2002) J. Chem. Phys, 117, pp. 2718-2725 | ||
| 504 | |a González Lebrero, M.C., Perissinotti, L.L., Estrin, D.A., (2005) J. Phys. Chem. A, 109, pp. 9598-9604 | ||
| 504 | |a Nam, K., Gao, J., York, D.M., (2005) J. Chem. Theory Comput, 1, pp. 2-13 | ||
| 504 | |a Allen, M.P., Tildesley, D.J., (1987) Computer Simulation of Liquids, , Clarendon: Oxford | ||
| 504 | |a Ryckaert, J.P., Ciccotti, G., Berendsen, H.J.C., (1977) J. Comput. Phys, 23, pp. 327-331 | ||
| 504 | |a Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., Di Nola, A., Haak, J.R., (1984) J. Chem. Phys, 81, pp. 3684-3690 | ||
| 504 | |a Torrie, G.M., Valleau, J.P., (1977) J. Comput. Phys, 23, pp. 187-199 | ||
| 504 | |a Jarzynski, C., (1997) Phys. Rev. Lett, 78, pp. 2690-2693 | ||
| 504 | |a Crespo, A., Marti, M.A., Estrin, D.A., Roitberg, A.E., (2005) J. Am. Chem. Soc, 127, pp. 940-941 | ||
| 504 | |a Park, S., Schulten, K., (2004) J. Chem. Phys, 120, pp. 5946-5961 | ||
| 504 | |a Hummer, G., Szabo, A., (2001) Proc. Natl. Acad. Sci. U.S.A, 98, pp. 3658-3661 | ||
| 504 | |a Krishnan, R., Pople, J.A., (1980) J. Chem. Phys, 72, pp. 4244-4245 | ||
| 504 | |a Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, pp. 785-789 | ||
| 504 | |a Becke, A.D., (1993) J. Chem. Phys, 98, pp. 5648-5652 | ||
| 504 | |a Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, J. A, Montgomery, J. A, Stratmann, R. E, Burant, J. C, Dapprich, S, Millam, J. M, Daniels, A. D, Kudin, K. N, Strain, M. C, Farkas, O, Tomasi, J, Barone, V, Cossi, M, Cammi, R, Mennucci, B, Pomelli, C, Adamo, C, Clifford, S, Ochterski, J, Petersson, G. A, Ayala, P. Y, Cui, Q, Morokuma, K, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowki, J, Ortiz, J. V, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Gomperts, R, Martin, R. L, Fox, D. J, Keith, T, Al-Laham, M. A, Peng, C. Y, Nanayakkara, A, Gonzalez, C, Challacombe, M, Gill, P. M. W, Johnson, B. G, Chen, W, Wong, M. W, Andres, J. L, Head-Gordon, M, Replogle, E. S, Pople, J. A. Gaussian 98, Revision A.1; Gaussian, Inc, Pittsburgh, PA, 1998; Cascella, M., Raugei, S., Carioni, P., (2004) J. Phys. Chem. B, 108, pp. 369-375 | ||
| 504 | |a Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem, 14, pp. 1347-1363 | ||
| 504 | |a Li, H.; Netzloff, H. M.; Gordon, M. S. J. Chem. Phys. 2006 125, 194103- | ||
| 520 | 3 | |a We have investigated the reaction of peroxynitrite with carbon dioxide in aqueous solution by means of combined quantum-classical (QM-MM) molecular dynamics simulations. In our QM-MM scheme, the reactant was modeled using density functional theory with a Gaussian basis set, and the solvent was described using the mean-field TIP4P force field. The free energy profile of this reaction has been computed using umbrella sampling and multiple steering molecular dynamics (MSMD) schemes. Umbrella sampling methods turned out to be much more efficient than MSMD schemes, due to the possibility of employing a combination of classical and QM-MM thermalization schemes. We found the presence of a significant barrier in the free energy profile associated with the reaction in solution, which is not present in vacuum, that may be ascribed to the significant charge redistribution upon reaction and the concomitant solvation pattern changes. © 2007 American Chemical Society. |l eng | |
| 593 | |a Departamento de Química Inorgánica, Analítica Y Química Física, INQUIMAE-CONICET, Pabellón 2, C1428EHA, Buenos Aires, Argentina | ||
| 700 | 1 | |a Estrin, D.A. | |
| 773 | 0 | |d 2007 |g v. 3 |h pp. 1405-1411 |k n. 4 |p J. Chem. Theory Comput. |x 15499618 |t Journal of Chemical Theory and Computation | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-36049008098&doi=10.1021%2fct700038w&partnerID=40&md5=9275d8328060b5e74d5439e57a2fd151 |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1021/ct700038w |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_15499618_v3_n4_p1405_GonzalezLebrero |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v3_n4_p1405_GonzalezLebrero |y Registro en la Biblioteca Digital |
| 961 | |a paper_15499618_v3_n4_p1405_GonzalezLebrero |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||
| 999 | |c 67458 | ||