mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans
The adiabatic potential energy surfaces (PES) of six trisaccharides, sulfated derivatives of α-d-Galp-(1→3)-β-d-Galp-(1→4)-α-d-Galp and β-d-Galp-(1→4)-α-d-Galp-(1→3)-β-d-Galp representing models of λ-, μ-, and ν-carrageenans were obtained using the mm3 force-field at ε = 3. Each PES was described by...
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paper:paper_00086215_v341_n15_p2531_Stortz2023-06-08T14:32:52Z mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans Stortz, Carlos Arturo Carrageenans mm3 Molecular mechanics Potential energy surfaces Trisaccharides Carrageenans Molecular mechanics Potential energy surfaces (PES) Trisaccharides Derivatives Mathematical models Molecular dynamics Potential energy Surface structure Carbohydrates carbohydrate carrageenan disaccharide monosaccharide trisaccharide article carbohydrate analysis conformation cross linking energy molecular interaction molecular mechanics molecular model priority journal structure analysis surface property Carbohydrate Conformation Carbohydrate Sequence Carrageenan Galactose Models, Molecular Molecular Sequence Data Stress, Mechanical Surface Properties Thermodynamics Trisaccharides The adiabatic potential energy surfaces (PES) of six trisaccharides, sulfated derivatives of α-d-Galp-(1→3)-β-d-Galp-(1→4)-α-d-Galp and β-d-Galp-(1→4)-α-d-Galp-(1→3)-β-d-Galp representing models of λ-, μ-, and ν-carrageenans were obtained using the mm3 force-field at ε = 3. 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{symbol} glycosidic torsional angle in the low-energy regions of disaccharide maps. Most surfaces appear as expected from the maps of the disaccharidic repeating units of carrageenans, with less important factors altering the additive effect of both linkages. Only small interactions between the first and third monosaccharidic moieties of the trisaccharides are observed. The flexibility of the α-linkages appears nearly identical to that in their disaccharide counterparts, with only one exception, where it appears reduced by the presence of the third monosaccharide. On the other hand, the flexibility of the β-linkage appears to be equal or sometimes even higher than that observed for the corresponding disaccharide. © 2006 Elsevier Ltd. All rights reserved. Fil:Stortz, C.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v341_n15_p2531_Stortz http://hdl.handle.net/20.500.12110/paper_00086215_v341_n15_p2531_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 |
Carrageenans mm3 Molecular mechanics Potential energy surfaces Trisaccharides Carrageenans Molecular mechanics Potential energy surfaces (PES) Trisaccharides Derivatives Mathematical models Molecular dynamics Potential energy Surface structure Carbohydrates carbohydrate carrageenan disaccharide monosaccharide trisaccharide article carbohydrate analysis conformation cross linking energy molecular interaction molecular mechanics molecular model priority journal structure analysis surface property Carbohydrate Conformation Carbohydrate Sequence Carrageenan Galactose Models, Molecular Molecular Sequence Data Stress, Mechanical Surface Properties Thermodynamics Trisaccharides |
| spellingShingle |
Carrageenans mm3 Molecular mechanics Potential energy surfaces Trisaccharides Carrageenans Molecular mechanics Potential energy surfaces (PES) Trisaccharides Derivatives Mathematical models Molecular dynamics Potential energy Surface structure Carbohydrates carbohydrate carrageenan disaccharide monosaccharide trisaccharide article carbohydrate analysis conformation cross linking energy molecular interaction molecular mechanics molecular model priority journal structure analysis surface property Carbohydrate Conformation Carbohydrate Sequence Carrageenan Galactose Models, Molecular Molecular Sequence Data Stress, Mechanical Surface Properties Thermodynamics Trisaccharides Stortz, Carlos Arturo mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| topic_facet |
Carrageenans mm3 Molecular mechanics Potential energy surfaces Trisaccharides Carrageenans Molecular mechanics Potential energy surfaces (PES) Trisaccharides Derivatives Mathematical models Molecular dynamics Potential energy Surface structure Carbohydrates carbohydrate carrageenan disaccharide monosaccharide trisaccharide article carbohydrate analysis conformation cross linking energy molecular interaction molecular mechanics molecular model priority journal structure analysis surface property Carbohydrate Conformation Carbohydrate Sequence Carrageenan Galactose Models, Molecular Molecular Sequence Data Stress, Mechanical Surface Properties Thermodynamics Trisaccharides |
| description |
The adiabatic potential energy surfaces (PES) of six trisaccharides, sulfated derivatives of α-d-Galp-(1→3)-β-d-Galp-(1→4)-α-d-Galp and β-d-Galp-(1→4)-α-d-Galp-(1→3)-β-d-Galp representing models of λ-, μ-, and ν-carrageenans were obtained using the mm3 force-field at ε = 3. 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{symbol} glycosidic torsional angle in the low-energy regions of disaccharide maps. Most surfaces appear as expected from the maps of the disaccharidic repeating units of carrageenans, with less important factors altering the additive effect of both linkages. Only small interactions between the first and third monosaccharidic moieties of the trisaccharides are observed. The flexibility of the α-linkages appears nearly identical to that in their disaccharide counterparts, with only one exception, where it appears reduced by the presence of the third monosaccharide. On the other hand, the flexibility of the β-linkage appears to be equal or sometimes even higher than that observed for the corresponding disaccharide. © 2006 Elsevier Ltd. All rights reserved. |
| author |
Stortz, Carlos Arturo |
| author_facet |
Stortz, Carlos Arturo |
| author_sort |
Stortz, Carlos Arturo |
| title |
mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| title_short |
mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| title_full |
mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| title_fullStr |
mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| title_full_unstemmed |
mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| title_sort |
mm3 potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans |
| publishDate |
2006 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v341_n15_p2531_Stortz http://hdl.handle.net/20.500.12110/paper_00086215_v341_n15_p2531_Stortz |
| work_keys_str_mv |
AT stortzcarlosarturo mm3potentialenergysurfacesoftrisaccharidemodelsoflmandncarrageenans |
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1768542109698097152 |