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Abstract:

A general procedure for a full conformational search of monosaccharides and derivatives is described. In this procedure, all conformers with the hydroxyl and hydroxymethyl groups in every staggered position are used as starting points for calculations by semiempirical or molecular mechanics methods. After minimization, elimination of conformers which are identical or have high energies yield a group of conformers, which, under the conditions of the study, represent the true ensemble of the system. The procedure was applied to both chairs of α-D-galactose using the semiempirical methods AM1 and PM3 and the molecular mechanics method MM3. AM1 gives the expected energy differences between chairs, PM3 overestimates the 1C4 proportion and MM3 underestimates it. The populations of rotamers are compared favorably with those deduced from experimental data.

Registro:

Documento: Artículo
Título:Full conformational search of monosaccharides using semiempirical and classical methods: Application to α-D-galactopyranose
Autor:Stortz, C.A.
Filiación:Departamento de Química Orgánica- CIHIDECAR, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Año:1998
Volumen:86
Número:3-6
Página de inicio:94
Página de fin:103
Título revista:Anales des la Asociacion Quimica Argentina
ISSN:03650375
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v86_n3-6_p94_Stortz

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Citas:

---------- APA ----------
(1998) . Full conformational search of monosaccharides using semiempirical and classical methods: Application to α-D-galactopyranose. Anales des la Asociacion Quimica Argentina, 86(3-6), 94-103.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v86_n3-6_p94_Stortz [ ]
---------- CHICAGO ----------
Stortz, C.A. "Full conformational search of monosaccharides using semiempirical and classical methods: Application to α-D-galactopyranose" . Anales des la Asociacion Quimica Argentina 86, no. 3-6 (1998) : 94-103.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v86_n3-6_p94_Stortz [ ]
---------- MLA ----------
Stortz, C.A. "Full conformational search of monosaccharides using semiempirical and classical methods: Application to α-D-galactopyranose" . Anales des la Asociacion Quimica Argentina, vol. 86, no. 3-6, 1998, pp. 94-103.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v86_n3-6_p94_Stortz [ ]
---------- VANCOUVER ----------
Stortz, C.A. Full conformational search of monosaccharides using semiempirical and classical methods: Application to α-D-galactopyranose. 1998;86(3-6):94-103.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03650375_v86_n3-6_p94_Stortz [ ]