Artículo
Stortz, C.A. "MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants" (2005) Arkivoc. 2005(12):22-35
Este artículo esta disponible en la web de forma gratuita y puede ser descargado en su versión final
Consulte la política de Acceso Abierto del editor
Abstract:
The adiabatic potential energy surface (PES) of β-4-linked mannobiose was obtained using the MM3 force field at ε=3 and ε=80, and plotted as contour maps and as 2D graphs representing the energy vs. the ψ angle. The surfaces of the corresponding trisaccharide were also obtained and represented by a single 3D contour map for which the energy is plotted against the two ψ glycosidic angles. The PES of the disaccharide contains a low-energy well comprising two different minima, and three more minima in different locations. No major change was observed by changing the dielectric constant. For the trisaccharide, four main minima were observed, located within one minimum-energy region. The minima have a geometry close to that experimentally obtained for mannobiose, mannotriose and mannan I in solid state, but differ from that expected in aqueous solutions. The flexibility of the glycosidic linkage increases at higher dielectric constant, whereas it decreases for the linkage closer to the reducing end when passing from the di- to the trisaccharide. ©ARKAT.
Registro:
| Documento: | Artículo |
| Título: | MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants |
| Autor: | Stortz, C.A. |
| Filiación: | Departamento de Química Orgánica-CIHIDECAR, Facultad de Ciencias Exactas Y Naturales, Ciudad Universitaria, Pab. 2, 1428 Buenos Aires, Argentina |
| Palabras clave: | Conformational analysis; Mannan; Mannobiose; MM3; Potential energy surface; Trisaccharides |
| Año: | 2005 |
| Volumen: | 2005 |
| Número: | 12 |
| Página de inicio: | 22 |
| Página de fin: | 35 |
| Título revista: | Arkivoc |
| Título revista abreviado: | Arkivoc |
| ISSN: | 14246376 |
| PDF: | https://bibliotecadigital.exactas.uba.ar/download/paper/paper_14246376_v2005_n12_p22_Stortz.pdf |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz |
Referencias:
- French, A.D., Brady, J.W., (1989) ACS Symp. Ser., 430, p. 1
- Tran, V., Buléon, A., Imberty, A., Pérez, S., (1989) Biopolymers, 28, p. 679
- Stortz, C.A., (1999) Carbohydr. Res., 322, p. 77
- Dowd, M.K., Zeng, J., French, A.D., Reilly, P.J., (1992) Carbohydr. Res., 230, p. 223
- Dowd, M.K., French, A.D., Reilly, P.J., (1992) Carbohydr. Res., 233, p. 15
- Dowd, M.K., French, A.D., Reilly, P.J., (1995) J. Carbohydr. Chem., 14, p. 589
- Mendonca, S., Johnson, G.P., French, A.D., Laine, R.A., (2002) J. Phys. Chem. A, 106, p. 4115
- Allinger, N.L., Yuh, Y.H., Lii, J.-H., (1989) J. Am. Chem. Soc., 111, p. 8551
- Allinger, N.L., Rahman, M., Lii, J.-H., (1990) J. Am. Chem. Soc., 112, p. 8293
- Stortz, C.A., Cerezo, A.S., (2002) Carbohydr. Res., 337, p. 1861
- Stortz, C.A., Cerezo, A.S., (2003) J. Carbohydr. Chem., 22, p. 217
- Stortz, C.A., Cerezo, A.S., (2003) Carbohydr. Res., 338, p. 95
- Stortz, C.A., Cerezo, A.S., (2003) Biopolymers, 70, p. 227
- Stortz, C.A., Cerezo, A.S., (2003) Carbohydr. Res., 338, p. 1679
- Stortz, C.A., (2004) Carbohydr. Res., 339, p. 2381
- Stephen, A.M., (1983) The Polysaccharides, 2, pp. 97-193. , Aspinall, G. O., Ed.; Academic Press Inc.: Orlando, USA
- Tvaroska, I., Perez, S., Noble, O., Taravel, F., (1987) Biopolymers, 26, p. 1499
- Jiménez-Barbero, J., Noble, O., Pfeffer, C., Perez, S., (1988) New J. Chem., 12, p. 941
- Bergamini, J.F., Boisset, C., Mazeau, K., Heyraud, A., Taravel, F.R., (1995) New J. Chem., 19, p. 115
- Petkowicz, C.L.O., Reicher, F., Mazeau, K., (1998) Carbohydr. Polymers, 37, p. 25
- Sheldrick, B., Mackie, W., Akrigg, D., (1984) Carbohydr. Res., 132, p. 1
- Mackie, W., Sheldrick, B., Akrigg, D., Pérez, S., (1986) Int. J. Biol. Macromol., 8, p. 43
- Cappelletti, C.I., Navarro, D.A., Manzi, A.E., Stortz, C.A., Cerezo, A.S., ARKIVOC, , submitted
- Chanzy, H., Pérez, S., Miller, D.P., Paradosi, G., Winter, W.T., (1987) Macromolecules, 20, p. 2407
- Atkins, E.D.T., Farnell, S., Mackie, W., Sheldrick, B., (1988) Biopolymers, 27, p. 1097
- Stortz, C.A., Cerezo, A.S., (2002) J. Carbohydr. Chem., 21, p. 355
- French, A.D., Kelterer, A.-M., Johnson, G.P., Dowd, M.K., Cramer, C.J., (2001) J. Comput. Chem., 22, p. 65
- Koča, J., (1993) J. Mol. Struct., 291, p. 255
- Koča, J., Pérez, S., Imberty, A., (1995) J. Comput. Chem., 16, p. 296
- Mazeau, K., Pérez, S., (1998) Carbohydr. Res., 311, p. 203
- Stortz, C.A., (2005) J. Comput. Chem., 26, p. 471
- (1997) Bull. QCPE, 17 (1), p. 3. , MM3 (96)
- Engelsen, S.B., Koča, J., Braccini, I., Hervé Du Penhoat, C., Pérez, S., (1995) Carbohydr. Res., 276, p. 1
- Engelsen, S.B., Rasmussen, K., (1997) J. Carbohydr. Chem., 16, p. 773
Citas:
---------- APA ----------
(2005) . MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants. Arkivoc, 2005(12), 22-35.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz [ ]
---------- CHICAGO ----------
Stortz, C.A. "MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants" . Arkivoc 2005, no. 12 (2005) : 22-35.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz [ ]
---------- MLA ----------
Stortz, C.A. "MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants" . Arkivoc, vol. 2005, no. 12, 2005, pp. 22-35.Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz [ ]
---------- VANCOUVER ----------
Stortz, C.A. MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants. Arkivoc. 2005;2005(12):22-35.Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz [ ]
