MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants

The adiabatic potential energy surface (PES) of β-4-linked mannobiose was obtained using the MM3 force field at ε=3 and ε=80, and plotted as contour maps and as 2D graphs representing the energy vs. the ψ angle. The surfaces of the corresponding trisaccharide were also obtained and represented by a...

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Detalles Bibliográficos
Autor principal:	Stortz, Carlos Arturo
Publicado:	2005
Materias:	Conformational analysis Mannan Mannobiose MM3 Potential energy surface Trisaccharides
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz http://hdl.handle.net/20.500.12110/paper_14246376_v2005_n12_p22_Stortz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_14246376_v2005_n12_p22_Stortz
record_format	dspace
spelling	paper:paper_14246376_v2005_n12_p22_Stortz2023-06-08T16:13:55Z MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants Stortz, Carlos Arturo Conformational analysis Mannan Mannobiose MM3 Potential energy surface Trisaccharides The adiabatic potential energy surface (PES) of β-4-linked mannobiose was obtained using the MM3 force field at ε=3 and ε=80, and plotted as contour maps and as 2D graphs representing the energy vs. the ψ angle. The surfaces of the corresponding trisaccharide were also obtained and represented by a single 3D contour map for which the energy is plotted against the two ψ glycosidic angles. The PES of the disaccharide contains a low-energy well comprising two different minima, and three more minima in different locations. No major change was observed by changing the dielectric constant. For the trisaccharide, four main minima were observed, located within one minimum-energy region. The minima have a geometry close to that experimentally obtained for mannobiose, mannotriose and mannan I in solid state, but differ from that expected in aqueous solutions. The flexibility of the glycosidic linkage increases at higher dielectric constant, whereas it decreases for the linkage closer to the reducing end when passing from the di- to the trisaccharide. ©ARKAT. Fil:Stortz, C.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz http://hdl.handle.net/20.500.12110/paper_14246376_v2005_n12_p22_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	Conformational analysis Mannan Mannobiose MM3 Potential energy surface Trisaccharides
spellingShingle	Conformational analysis Mannan Mannobiose MM3 Potential energy surface Trisaccharides Stortz, Carlos Arturo MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
topic_facet	Conformational analysis Mannan Mannobiose MM3 Potential energy surface Trisaccharides
description	The adiabatic potential energy surface (PES) of β-4-linked mannobiose was obtained using the MM3 force field at ε=3 and ε=80, and plotted as contour maps and as 2D graphs representing the energy vs. the ψ angle. The surfaces of the corresponding trisaccharide were also obtained and represented by a single 3D contour map for which the energy is plotted against the two ψ glycosidic angles. The PES of the disaccharide contains a low-energy well comprising two different minima, and three more minima in different locations. No major change was observed by changing the dielectric constant. For the trisaccharide, four main minima were observed, located within one minimum-energy region. The minima have a geometry close to that experimentally obtained for mannobiose, mannotriose and mannan I in solid state, but differ from that expected in aqueous solutions. The flexibility of the glycosidic linkage increases at higher dielectric constant, whereas it decreases for the linkage closer to the reducing end when passing from the di- to the trisaccharide. ©ARKAT.
author	Stortz, Carlos Arturo
author_facet	Stortz, Carlos Arturo
author_sort	Stortz, Carlos Arturo
title	MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
title_short	MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
title_full	MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
title_fullStr	MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
title_full_unstemmed	MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
title_sort	mm3 potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants
publishDate	2005
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14246376_v2005_n12_p22_Stortz http://hdl.handle.net/20.500.12110/paper_14246376_v2005_n12_p22_Stortz
work_keys_str_mv	AT stortzcarlosarturo mm3potentialenergysurfacesofb4linkedmannobioseandmannotrioseatdifferentdielectricconstants
_version_	1768545108884455424

MM3 Potential energy surfaces of β-4-linked mannobiose and mannotriose at different dielectric constants

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