Registro:

Referencias:

• Pérez, S., Theoretical aspects of oligosaccharide conformation (1993) Curr. Opin. Struct. Biol, 3, p. 675
• French, A.D., Brady, J.W., Computer modeling of carbohydrates (1990) ACS Symp. Ser, 430, p. 1
• Tran, V., Bulèon, A., Imberty, A., Pérez, S., Relaxed potential energy surfaces of maltose (1989) Biopolymers, 28, p. 679
• French, A.D., Dowd, M.K., Exploration of disaccharide conformations by molecular mechanics (1993) J. Mol. Struct. (Theochem.), 286, p. 183
• Stortz, C.A., Disaccharide conformational maps: How adiabatic is an adiabatic map? (1999) Carbohydr. Res, 322, p. 77
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• Melberg, S., Rasmussen, K., Conformations of disaccharides by empirical force-field calculations. Part I, β-maltose (1979) Carbohydr. Res, 69, p. 27
• Melberg, S., Rasmussen, K., Conformations of disaccharides by empirical force-field calculations. Part II, β-cellobiose (1979) Carbohydr. Res, 71, p. 25
• Melberg, S., Rasmussen, K., Conformations of disaccharides by empirical force-field calculations. Part III, β-gentiobiose (1980) Carbohydr. Res, 78, p. 215
• Tvaroška, I., Pérez, S., Conformational energy calculations for oligosaccharides: A comparison of methods and a strategy of calculation (1986) Carbohydr. Res, 149, p. 389
• French, A.D., Rigid- and relaxed-residue conformational analyses of cellobiose using the computer program MM2 (1988) Biopolymers, 27, p. 1519
• Ha, S.N., Madsen, L.J., Brady, J.W., Conformational analysis and molecular dynamics simulations of maltose (1988) Biopolymers, 27, p. 1927
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• Imberty, A., Tran, V., Pérez, S., Relaxed potential energy surfaces of n-linked oligosaccharides: The mannose-α-(1 → 3)-mannose case (1989) J. Comput. Chem, 11, p. 205
• French, A.D., Johnson, G.P., Roles of starting geometries in quantum mechanics studies of cellobiose (2008) Mol. Simul, 34, p. 365
• Tvaroška, I., Váklavík, L., Stereochemistry of nonreducing disaccharides in solution (1987) Carbohydr. Res, 160, p. 137
• Zhang, P., Klymachyov, A.N., Brown, S., Ellington, J.G., Grandinetti, P.J., Solid-state 13C NMR investigations of the glycosidic linkage of α-α′trehalose (1998) Solid State Nucl. Magn. Reson, 12, p. 221
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• Steiner, T., Saenger, W., Closure of the cavity in permethylated cyclodextrins through glucose inversion, flipping, and kinking (1998) Angew. Chem. Int. Ed, 37, p. 340
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• da Silva, C.O., Nascimento, M.A.C., Ab initio conformational maps for disaccharides in gas phase and aqueous solution (2004) Carbohydr. Res, 339, p. 113
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• Allinger, N.L., Yuh, Y.H., Lii, J.-H., Molecular mechanics. The MM3 force field for hydrocarbons (1989) J. Am. Chem. Soc, 111, p. 8551
• Dowd, M.K., French, A.D., Reilly, P.J., Modeling of aldopyranosyl ring puckering with MM3(92) (1994) Carbohydr. Res, 264, p. 1
• Biarnés, X., Ardèvol, A., Planas, A., Rovira, C., Laio, A., Parrinello, M., The conformational free energy landscape of β-D-glucopyranose. Implications for substrate preactivation in β-glucoside hydrolases (2007) J. Am. Chem. Soc, 129, p. 10686
• Cremer, D., Pople, J.A., A general definition of ring puckering coordinates (1975) J. Am. Chem. Soc, 97, p. 1354
• Stortz, C.A., Potential energy surfaces of carrageenan models: Carrabiose, β-(1 → 4)-linked D-galactobiose, and their sulfated derivatives (2002) Carbohydr. Res, 337, p. 2311
• Stortz, C.A., Cerezo, A.S., Depicting the MM3 potential energy surfaces of trisaccharides by single contour maps: Application to β-cellotriose and α-maltotriose (2003) Carbohydr. Res, 338, p. 95
• Dowd, M.K., Zeng, J., French, A.D., Reilly, P.J., Conformational analysis of the anomeric forms of kojibiose, nigerose, and maltose using MM3 (1992) Carbohydr. Res, 230, p. 223
• Dowd, M.K., French, A.D., Reilly, P.J., Conformational analysis of the anomeric forms of sophorose, laminaribiose, and cellobiose using MM3 (1992) Carbohydr. Res, 233, p. 15
• Dowd, M.K., French, A.D., Reilly, P.J., Conformational analysis of trehalose disaccharides and analogues using MM3 (1992) J. Comput. Chem, 13, p. 102
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• Stortz, C.A., Cerezo, A.S., Potential energy surfaces of α-(1 → 3)-linked disaccharides calculated with the MM3 force-field (2002) J. Carbohydr. Chem, 21, p. 355
• Añibarro, M., Gessler, K., Uson, I., Sheldrick, G.M., Harata, K., Uekama, K., Hirayama, F., Saenger, W., Effect of peracylation of β-cyclodextrin on the molecular structure and on the formation of inclusion complexes: An X-ray study (2001) J. Am. Chem. Soc, 123, p. 11854
• Harata, K., Hirayama, F., Arima, H., Uekama, K., Miyaji, T., Crystal structure of heptakis (2,3,6-tri-O-methyl)-β-cyclodextrin complexes with m-iodophenol and 4-biphenylacetic acid. Guest-induced conformational change of a pyranose ring (1992) J. Chem. Soc. Perkin Trans. 2, p. 1159
• French, A.D., Johnson, G.P., Kelterer, A.-M., Csonka, G.I., Fluorinated cellobiose and maltose as stand-ins for energy surface calculations (2005) Tetrahedron: Asymmetry, 16, p. 577
• Johnson, G.P., Stevens, E.D., French, A.D., Octa-O-propanoyl-β- maltose: Crystal structure, acyl stacking, related structures, and conformational analysis (2007) Carbohydr. Res, 342, p. 1210
• French, A.D., Johnson, G.P., Linkage and pyranosyl ring twisting in cyclodextrins (2007) Carbohydr. Res, 342, p. 1223
• Stortz, C.A., Comparative performance of MM3(92) and two Tinker MM3 versions for the modeling of carbohydrates (2005) J. Comput. Chem, 26, p. 471

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