Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose

Conformational analysis for disaccharide α-D-Galp-(1 —3)-β-D-Galp was carried out by molecular mechanics calculations with the general purpose force-field MM2. The adiabatic potential energy surfaces were obtained using a total force-field, and by substracting the effects of hydrogen bonding and ele...

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Autores principales: Stortz, Carlos Arturo, Cerezo, Alberto Saúl
Publicado: 1994
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07328303_v13_n2_p235_Stortz
http://hdl.handle.net/20.500.12110/paper_07328303_v13_n2_p235_Stortz
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_07328303_v13_n2_p235_Stortz
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spelling paper:paper_07328303_v13_n2_p235_Stortz2023-06-08T15:43:55Z Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose Stortz, Carlos Arturo Cerezo, Alberto Saúl Conformational analysis for disaccharide α-D-Galp-(1 —3)-β-D-Galp was carried out by molecular mechanics calculations with the general purpose force-field MM2. The adiabatic potential energy surfaces were obtained using a total force-field, and by substracting the effects of hydrogen bonding and electrostatic forces. The effect of modifying the dielectric constant was also studied. A complex conformational equilibrium was shown. The positions and energies of the minima were also calculated with the force field MM2CARB. Linkage rotations (A), NOE values and interatomic distances calculated for the preferred conformations were compared with those from experimental data; it is concluded that in aqueous solutions hydrogen bonding should be discarded, and that electrostatic interactions are of little significance. © 1994, Taylor & Francis Group, LLC. All rights reserved. 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. 1994 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07328303_v13_n2_p235_Stortz http://hdl.handle.net/20.500.12110/paper_07328303_v13_n2_p235_Stortz
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Conformational analysis for disaccharide α-D-Galp-(1 —3)-β-D-Galp was carried out by molecular mechanics calculations with the general purpose force-field MM2. The adiabatic potential energy surfaces were obtained using a total force-field, and by substracting the effects of hydrogen bonding and electrostatic forces. The effect of modifying the dielectric constant was also studied. A complex conformational equilibrium was shown. The positions and energies of the minima were also calculated with the force field MM2CARB. Linkage rotations (A), NOE values and interatomic distances calculated for the preferred conformations were compared with those from experimental data; it is concluded that in aqueous solutions hydrogen bonding should be discarded, and that electrostatic interactions are of little significance. © 1994, Taylor & Francis Group, LLC. All rights reserved.
author Stortz, Carlos Arturo
Cerezo, Alberto Saúl
spellingShingle Stortz, Carlos Arturo
Cerezo, Alberto Saúl
Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
author_facet Stortz, Carlos Arturo
Cerezo, Alberto Saúl
author_sort Stortz, Carlos Arturo
title Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
title_short Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
title_full Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
title_fullStr Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
title_full_unstemmed Use of a general purpose force-field (MM2) for the conformational analysis of the disaccharide α-D-galactopyranosyl-(ll↦3)-β-D-galactopyranose
title_sort use of a general purpose force-field (mm2) for the conformational analysis of the disaccharide α-d-galactopyranosyl-(ll↦3)-β-d-galactopyranose
publishDate 1994
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07328303_v13_n2_p235_Stortz
http://hdl.handle.net/20.500.12110/paper_07328303_v13_n2_p235_Stortz
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