MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose

The adiabatic potential energy surfaces (PES) of six trisaccharides-namely 3,6-An-α-D-Galp-(1-→3)-β-D-Galp-(1→4)-3, 6-An-α-D-Galp, β-D-Galp-(1→4)-3,6-An-α-D-Galp-(1→ 3)-β-D-Galp, and their derivatives sulfated on positions 2 and 4 of the β-galactose unit-were obtained using the MM3 force field. Each...

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Autores principales:	Stortz, Carlos Arturo, Cerezo, Alberto Saúl
Publicado:	2003
Materias:	3,6-Anhydrogalactose Carrageenans MM3 Molecular mechanics Potential energy surfaces Trisaccharides Diffraction Hydrogen bonds Potential energy Biopolymers 3,6 anhydrogalactose carbohydrate derivative carrageenan disaccharide galactose glycoside polymer trisaccharide unclassified drug article chemical bond energy force hydrogen bond model molecular mechanics surface property X ray diffraction beta-Galactosidase Carbohydrate Conformation Carbohydrate Sequence Carrageenan Disaccharides Galactose Hydrogen Bonding Models, Molecular Models, Statistical Molecular Sequence Data X-Ray Diffraction
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00063525_v70_n2_p227_Stortz http://hdl.handle.net/20.500.12110/paper_00063525_v70_n2_p227_Stortz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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spelling	paper:paper_00063525_v70_n2_p227_Stortz2023-06-08T14:31:19Z MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose Stortz, Carlos Arturo Cerezo, Alberto Saúl 3,6-Anhydrogalactose Carrageenans MM3 Molecular mechanics Potential energy surfaces Trisaccharides Diffraction Hydrogen bonds Potential energy Trisaccharides Biopolymers 3,6 anhydrogalactose carbohydrate derivative carrageenan disaccharide galactose glycoside polymer trisaccharide unclassified drug article chemical bond energy force hydrogen bond model molecular mechanics surface property X ray diffraction beta-Galactosidase Carbohydrate Conformation Carbohydrate Sequence Carrageenan Disaccharides Galactose Hydrogen Bonding Models, Molecular Models, Statistical Molecular Sequence Data Trisaccharides X-Ray Diffraction The adiabatic potential energy surfaces (PES) of six trisaccharides-namely 3,6-An-α-D-Galp-(1-→3)-β-D-Galp-(1→4)-3, 6-An-α-D-Galp, β-D-Galp-(1→4)-3,6-An-α-D-Galp-(1→ 3)-β-D-Galp, and their derivatives sulfated on positions 2 and 4 of the β-galactose unit-were obtained using the MM3 force field. Each PES was described by a single contour map for which the energy is plotted against the two ψ glycosidic angles, given the small variations of the φ glycosidic torsional angle in the low-energy regions of disaccharide maps. In five of the six examples, the surfaces are those expected from the maps of the disaccharidic repeating units of carrageenans, with less important factors altering the additive effect of both linkages. However, when a sulfate group is present on C2 of a β-galactose reducing end, a new low-energy minimum in a different region is produced, originated in a hydrogen bond between the first and third monosaccharidic moieties of the trisaccharide. The flexibility of the β-linkages is nearly identical to that in their disaccharide counterparts, while that of the a-linkages is slightly reduced, independent of their presence closer or further away from the reducing end. A fair agreement is observed between the x-ray fiber diffraction analysis for a κ-carrageenan double helix and the surfaces obtained for the trisaccharide analogs of that polymer. © 2003 Wiley Periodicals, Inc. Fil:Stortz, C.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Cerezo, A.S. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00063525_v70_n2_p227_Stortz http://hdl.handle.net/20.500.12110/paper_00063525_v70_n2_p227_Stortz
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	3,6-Anhydrogalactose Carrageenans MM3 Molecular mechanics Potential energy surfaces Trisaccharides Diffraction Hydrogen bonds Potential energy Trisaccharides Biopolymers 3,6 anhydrogalactose carbohydrate derivative carrageenan disaccharide galactose glycoside polymer trisaccharide unclassified drug article chemical bond energy force hydrogen bond model molecular mechanics surface property X ray diffraction beta-Galactosidase Carbohydrate Conformation Carbohydrate Sequence Carrageenan Disaccharides Galactose Hydrogen Bonding Models, Molecular Models, Statistical Molecular Sequence Data Trisaccharides X-Ray Diffraction
spellingShingle	3,6-Anhydrogalactose Carrageenans MM3 Molecular mechanics Potential energy surfaces Trisaccharides Diffraction Hydrogen bonds Potential energy Trisaccharides Biopolymers 3,6 anhydrogalactose carbohydrate derivative carrageenan disaccharide galactose glycoside polymer trisaccharide unclassified drug article chemical bond energy force hydrogen bond model molecular mechanics surface property X ray diffraction beta-Galactosidase Carbohydrate Conformation Carbohydrate Sequence Carrageenan Disaccharides Galactose Hydrogen Bonding Models, Molecular Models, Statistical Molecular Sequence Data Trisaccharides X-Ray Diffraction Stortz, Carlos Arturo Cerezo, Alberto Saúl MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
topic_facet	3,6-Anhydrogalactose Carrageenans MM3 Molecular mechanics Potential energy surfaces Trisaccharides Diffraction Hydrogen bonds Potential energy Trisaccharides Biopolymers 3,6 anhydrogalactose carbohydrate derivative carrageenan disaccharide galactose glycoside polymer trisaccharide unclassified drug article chemical bond energy force hydrogen bond model molecular mechanics surface property X ray diffraction beta-Galactosidase Carbohydrate Conformation Carbohydrate Sequence Carrageenan Disaccharides Galactose Hydrogen Bonding Models, Molecular Models, Statistical Molecular Sequence Data Trisaccharides X-Ray Diffraction
description	The adiabatic potential energy surfaces (PES) of six trisaccharides-namely 3,6-An-α-D-Galp-(1-→3)-β-D-Galp-(1→4)-3, 6-An-α-D-Galp, β-D-Galp-(1→4)-3,6-An-α-D-Galp-(1→ 3)-β-D-Galp, and their derivatives sulfated on positions 2 and 4 of the β-galactose unit-were obtained using the MM3 force field. Each PES was described by a single contour map for which the energy is plotted against the two ψ glycosidic angles, given the small variations of the φ glycosidic torsional angle in the low-energy regions of disaccharide maps. In five of the six examples, the surfaces are those expected from the maps of the disaccharidic repeating units of carrageenans, with less important factors altering the additive effect of both linkages. However, when a sulfate group is present on C2 of a β-galactose reducing end, a new low-energy minimum in a different region is produced, originated in a hydrogen bond between the first and third monosaccharidic moieties of the trisaccharide. The flexibility of the β-linkages is nearly identical to that in their disaccharide counterparts, while that of the a-linkages is slightly reduced, independent of their presence closer or further away from the reducing end. A fair agreement is observed between the x-ray fiber diffraction analysis for a κ-carrageenan double helix and the surfaces obtained for the trisaccharide analogs of that polymer. © 2003 Wiley Periodicals, Inc.
author	Stortz, Carlos Arturo Cerezo, Alberto Saúl
author_facet	Stortz, Carlos Arturo Cerezo, Alberto Saúl
author_sort	Stortz, Carlos Arturo
title	MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
title_short	MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
title_full	MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
title_fullStr	MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
title_full_unstemmed	MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose
title_sort	mm3 potential energy surfaces of trisaccharides. ii. carrageenan models containing 3,6-anhydro-d-galactose
publishDate	2003
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00063525_v70_n2_p227_Stortz http://hdl.handle.net/20.500.12110/paper_00063525_v70_n2_p227_Stortz
work_keys_str_mv	AT stortzcarlosarturo mm3potentialenergysurfacesoftrisaccharidesiicarrageenanmodelscontaining36anhydrodgalactose AT cerezoalbertosaul mm3potentialenergysurfacesoftrisaccharidesiicarrageenanmodelscontaining36anhydrodgalactose
_version_	1768544020615659520

MM3 potential energy surfaces of trisaccharides. II. Carrageenan models containing 3,6-anhydro-D-galactose

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