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Abstract:

The potential energy surfaces of several α-(1→3)- and β-(1→4)-linked disaccharides were obtained and plotted in terms of energy versus ψ glycosidic angle. These plots were compared to those obtained previously in the way of the usual 3D contour maps, which relate the energy with the two glycosidic angles (φ and ψ). Given the usually small variations of the φ angle in the low-energy regions (at least using MM3), both kinds of graphs lead to similar conclusions concerning flexibility measurements by two different methods and assessment of the effects of sulfation and/or hydroxyl group orientation. Only second-order effects were found with some sulfated disaccharides, not changing the general conclusions. The computational efforts required to produce those plots are smaller, and the plots are easier to interpret. Besides, the conversion of a 3D map into a 2D plot leaves the possibility of constructing 3D maps of carbohydrates including a second variable different to φ, e.g., the second ψ angle of a trisaccharide or the ω angle of a 6-linked disaccharide. © 2002 Elsevier Science Ltd. All rights reserved.

Registro:

Documento: Artículo
Título:Disaccharide conformational maps: 3D contours or 2D plots?
Autor:Stortz, C.A.; Cerezo, A.S.
Filiación:Departamento De Química Orgánica-CIHIDECAR, Facultad De Ciencias Exactas Y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Conformational analysis; Disaccharides; MM3; Molecular mechanics; Ramachandran map; Calculations; Conformal mapping; Conformations; Maps; Potential energy; Sulfation; Carbohydrates; disaccharide; hydroxyl group; article; conformation; mathematical analysis; molecular mechanics; priority journal; statistical analysis; sulfation; chemistry; computer simulation; conformation; pliability; Carbohydrate Conformation; Computer Simulation; Disaccharides; Pliability
Año:2002
Volumen:337
Número:20
Página de inicio:1861
Página de fin:1871
DOI: http://dx.doi.org/10.1016/S0008-6215(02)00257-4
Título revista:Carbohydrate Research
Título revista abreviado:Carbohydr. Res.
ISSN:00086215
CODEN:CRBRA
CAS:Disaccharides
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v337_n20_p1861_Stortz

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Citas:

---------- APA ----------
Stortz, C.A. & Cerezo, A.S. (2002) . Disaccharide conformational maps: 3D contours or 2D plots?. Carbohydrate Research, 337(20), 1861-1871.
http://dx.doi.org/10.1016/S0008-6215(02)00257-4
---------- CHICAGO ----------
Stortz, C.A., Cerezo, A.S. "Disaccharide conformational maps: 3D contours or 2D plots?" . Carbohydrate Research 337, no. 20 (2002) : 1861-1871.
http://dx.doi.org/10.1016/S0008-6215(02)00257-4
---------- MLA ----------
Stortz, C.A., Cerezo, A.S. "Disaccharide conformational maps: 3D contours or 2D plots?" . Carbohydrate Research, vol. 337, no. 20, 2002, pp. 1861-1871.
http://dx.doi.org/10.1016/S0008-6215(02)00257-4
---------- VANCOUVER ----------
Stortz, C.A., Cerezo, A.S. Disaccharide conformational maps: 3D contours or 2D plots?. Carbohydr. Res. 2002;337(20):1861-1871.
http://dx.doi.org/10.1016/S0008-6215(02)00257-4