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Abstract:

The 'adiabatic' (φ, ψ) potential-energy surface of the disaccharide α-D-galactopyranosyl-(1→3)-β-D-galactopyranose was obtained by several established methods, using the MM3 molecular mechanics force field. The constrained minimizations throughout the whole grid were carried out using sharply different dielectric constants. The attainment of the 'true' adiabatic map is very difficult due to the 'multiple minimum problem', originating in the large number of exocyclic pendant groups present in a disaccharide. However, these results suggest that at low dielectric constants, the usual approach starting with conformers carrying cooperative hydrogen bonds results in a good approximation to the true adiabatic map, while at high dielectric constants this approach fails due to the damping of electrostatic and hydrogen-bonding interactions. Copyright (C) 1999 Elsevier Science Ltd.

Registro:

Documento: Artículo
Título:Disaccharide conformational maps: How adiabatic is an adiabatic map?
Autor:Stortz, C.A.
Filiación:Depto. de Quim. Organ.-CIHIDECAR, Fac. Cie. Exact. y Nat., UBA, Cd. U., Buenos Aires, Argentina
Palabras clave:Adiabatic maps; Conformational analysis; Disaccharide maps; MM3; disaccharide; article; carbohydrate analysis; chemical structure; conformation; dielectric constant; electricity; energy; hydrogen bond; priority journal; Carbohydrate Conformation; Disaccharides; Hydrogen Bonding; Thermodynamics
Año:1999
Volumen:322
Número:1-2
Página de inicio:77
Página de fin:86
DOI: http://dx.doi.org/10.1016/S0008-6215(99)00207-4
Título revista:Carbohydrate Research
Título revista abreviado:Carbohydr. Res.
ISSN:00086215
CODEN:CRBRA
CAS:Disaccharides; galactosyl-(1-3)galactose, 13168-24-6
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v322_n1-2_p77_Stortz

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Citas:

---------- APA ----------
(1999) . Disaccharide conformational maps: How adiabatic is an adiabatic map?. Carbohydrate Research, 322(1-2), 77-86.
http://dx.doi.org/10.1016/S0008-6215(99)00207-4
---------- CHICAGO ----------
Stortz, C.A. "Disaccharide conformational maps: How adiabatic is an adiabatic map?" . Carbohydrate Research 322, no. 1-2 (1999) : 77-86.
http://dx.doi.org/10.1016/S0008-6215(99)00207-4
---------- MLA ----------
Stortz, C.A. "Disaccharide conformational maps: How adiabatic is an adiabatic map?" . Carbohydrate Research, vol. 322, no. 1-2, 1999, pp. 77-86.
http://dx.doi.org/10.1016/S0008-6215(99)00207-4
---------- VANCOUVER ----------
Stortz, C.A. Disaccharide conformational maps: How adiabatic is an adiabatic map?. Carbohydr. Res. 1999;322(1-2):77-86.
http://dx.doi.org/10.1016/S0008-6215(99)00207-4