Artículo
Crespo, A.; Martí, M.A.; Estrin, D.A.; Roitberg, A.E. "Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" (2005) Journal of the American Chemical Society. 127(19):6940-6941
Consulte la política de Acceso Abierto del editor
Abstract:
A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM-MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example. Copyright © 2005 American Chemical Society.
Registro:
| Documento: | Artículo |
| Título: | Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase |
| Autor: | Crespo, A.; Martí, M.A.; Estrin, D.A.; Roitberg, A.E. |
| Filiación: | Departamento de Química Inorgánica, Analítica Y Química-Física, INQUIMAE-CONICET, Ciudad Universitaria - Pab II, C1428EHA, Buenos Aires, Argentina Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, FL 32611-8435, United States |
| Palabras clave: | chorismate mutase; article; catalysis; chemical reaction; chemical structure; density functional theory; energy; enthalpy; entropy; enzyme activation; enzyme active site; enzyme activity; molecular mechanics; phase transition; quantum mechanics; Chorismate Mutase; Chorismic Acid; Cyclohexanecarboxylic Acids; Cyclohexenes; Quantum Theory; Thermodynamics |
| Año: | 2005 |
| Volumen: | 127 |
| Número: | 19 |
| Página de inicio: | 6940 |
| Página de fin: | 6941 |
| DOI: | http://dx.doi.org/10.1021/ja0452830 |
| Título revista: | Journal of the American Chemical Society |
| Título revista abreviado: | J. Am. Chem. Soc. |
| ISSN: | 00027863 |
| CODEN: | JACSA |
| CAS: | chorismate mutase, 9068-30-8; Chorismate Mutase, 5.4.99.5; Chorismic Acid, 617-12-9; Cyclohexanecarboxylic Acids; Cyclohexenes; prephenic acid, 126-49-8 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v127_n19_p6940_Crespo |
Referencias:
- Jarzynski, C., (1997) Phys. Rev. Lett., 78, p. 2690
- Crespo, A., Scherlis, D.A., Martí, M.A., Ordejón, P., Roitberg, A.E., Estrin, D., (2003) J. Phys. Chem. B, 107, p. 13728
- Ranaghan, K.E., Ridder, L., Szefczyk, B., Sokalski, A.W., Hermann, J.C., Mulholland, A., (2004) J. Org. Biomol. Chem., 7, p. 968
- Lee, Y.S., Worthington, S.E., Krauss, M., Brooks, B.R., (2002) J. Phys. Chem. B, 106, p. 12059
- Kast, P., Tewari, Y.B., Wiest, O., Hilvert, D., Houk, K.N., Goldberg, R.N., (1997) J. Phys. Chem. B, 101, p. 10976
- Woodcock, H.L., Hodoscek, M., Sherwood, P., Lee, Y.S., Schaefer III, H.F., Brooks, B.R., (2003) Theor. Chem. Acc., 109, p. 140
- Guimarães, C.R.W., Repasky, M.P., Chandrasekhar, J., Tirado-Rives, J., Jorgensen, W.L., (2003) J. Am. Chem. Soc., 725, p. 6892
- Martí, S., Andrés, J., Moliner, V., Silla, E., Tuñon, I., Bertrán, J., Field, M.J., (2001) J. Am. Chem. Soc., 123, p. 1709
- Vandevondele, J., Rothlisberger, U., (2002) J. Am. Chem. Soc., 124, p. 8163. , and references therein
- Hummer, G., Szabo, A., (2001) Proc. Natl. Acad. Sci. U.S.A., 98, p. 3658
- Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys.: Condens. Matter, 14, p. 2745
- Wang, J., Cieplak, P., Kollman, P.A., (2000) J. Comput. Chem., 27, p. 1049
Citas:
---------- APA ----------
Crespo, A., Martí, M.A., Estrin, D.A. & Roitberg, A.E. (2005) . Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase. Journal of the American Chemical Society, 127(19), 6940-6941.http://dx.doi.org/10.1021/ja0452830
---------- CHICAGO ----------
Crespo, A., Martí, M.A., Estrin, D.A., Roitberg, A.E. "Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" . Journal of the American Chemical Society 127, no. 19 (2005) : 6940-6941.http://dx.doi.org/10.1021/ja0452830
---------- MLA ----------
Crespo, A., Martí, M.A., Estrin, D.A., Roitberg, A.E. "Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" . Journal of the American Chemical Society, vol. 127, no. 19, 2005, pp. 6940-6941.http://dx.doi.org/10.1021/ja0452830
---------- VANCOUVER ----------
Crespo, A., Martí, M.A., Estrin, D.A., Roitberg, A.E. Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase. J. Am. Chem. Soc. 2005;127(19):6940-6941.http://dx.doi.org/10.1021/ja0452830
