Disaccharide conformational maps: 3D contours or 2D plots?
The potential energy surfaces of several α-(1→3)- and β-(1→4)-linked disaccharides were obtained and plotted in terms of energy versus ψ glycosidic angle. These plots were compared to those obtained previously in the way of the usual 3D contour maps, which relate the energy with the two glycosidic a...
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2002
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v337_n20_p1861_Stortz http://hdl.handle.net/20.500.12110/paper_00086215_v337_n20_p1861_Stortz |
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paper:paper_00086215_v337_n20_p1861_Stortz2023-06-08T14:32:42Z Disaccharide conformational maps: 3D contours or 2D plots? Stortz, Carlos Arturo Cerezo, Alberto Saúl Conformational analysis Disaccharides MM3 Molecular mechanics Ramachandran map Calculations Conformal mapping Conformations Maps Potential energy Sulfation Carbohydrates disaccharide hydroxyl group article conformation mathematical analysis molecular mechanics priority journal statistical analysis sulfation chemistry computer simulation conformation pliability Carbohydrate Conformation Computer Simulation Disaccharides Pliability The potential energy surfaces of several α-(1→3)- and β-(1→4)-linked disaccharides were obtained and plotted in terms of energy versus ψ glycosidic angle. These plots were compared to those obtained previously in the way of the usual 3D contour maps, which relate the energy with the two glycosidic angles (φ and ψ). Given the usually small variations of the φ angle in the low-energy regions (at least using MM3), both kinds of graphs lead to similar conclusions concerning flexibility measurements by two different methods and assessment of the effects of sulfation and/or hydroxyl group orientation. Only second-order effects were found with some sulfated disaccharides, not changing the general conclusions. The computational efforts required to produce those plots are smaller, and the plots are easier to interpret. Besides, the conversion of a 3D map into a 2D plot leaves the possibility of constructing 3D maps of carbohydrates including a second variable different to φ, e.g., the second ψ angle of a trisaccharide or the ω angle of a 6-linked disaccharide. © 2002 Elsevier Science Ltd. 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v337_n20_p1861_Stortz http://hdl.handle.net/20.500.12110/paper_00086215_v337_n20_p1861_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 Disaccharides MM3 Molecular mechanics Ramachandran map Calculations Conformal mapping Conformations Maps Potential energy Sulfation Carbohydrates disaccharide hydroxyl group article conformation mathematical analysis molecular mechanics priority journal statistical analysis sulfation chemistry computer simulation conformation pliability Carbohydrate Conformation Computer Simulation Disaccharides Pliability |
| spellingShingle |
Conformational analysis Disaccharides MM3 Molecular mechanics Ramachandran map Calculations Conformal mapping Conformations Maps Potential energy Sulfation Carbohydrates disaccharide hydroxyl group article conformation mathematical analysis molecular mechanics priority journal statistical analysis sulfation chemistry computer simulation conformation pliability Carbohydrate Conformation Computer Simulation Disaccharides Pliability Stortz, Carlos Arturo Cerezo, Alberto Saúl Disaccharide conformational maps: 3D contours or 2D plots? |
| topic_facet |
Conformational analysis Disaccharides MM3 Molecular mechanics Ramachandran map Calculations Conformal mapping Conformations Maps Potential energy Sulfation Carbohydrates disaccharide hydroxyl group article conformation mathematical analysis molecular mechanics priority journal statistical analysis sulfation chemistry computer simulation conformation pliability Carbohydrate Conformation Computer Simulation Disaccharides Pliability |
| description |
The potential energy surfaces of several α-(1→3)- and β-(1→4)-linked disaccharides were obtained and plotted in terms of energy versus ψ glycosidic angle. These plots were compared to those obtained previously in the way of the usual 3D contour maps, which relate the energy with the two glycosidic angles (φ and ψ). Given the usually small variations of the φ angle in the low-energy regions (at least using MM3), both kinds of graphs lead to similar conclusions concerning flexibility measurements by two different methods and assessment of the effects of sulfation and/or hydroxyl group orientation. Only second-order effects were found with some sulfated disaccharides, not changing the general conclusions. The computational efforts required to produce those plots are smaller, and the plots are easier to interpret. Besides, the conversion of a 3D map into a 2D plot leaves the possibility of constructing 3D maps of carbohydrates including a second variable different to φ, e.g., the second ψ angle of a trisaccharide or the ω angle of a 6-linked disaccharide. © 2002 Elsevier Science Ltd. All rights reserved. |
| author |
Stortz, Carlos Arturo Cerezo, Alberto Saúl |
| author_facet |
Stortz, Carlos Arturo Cerezo, Alberto Saúl |
| author_sort |
Stortz, Carlos Arturo |
| title |
Disaccharide conformational maps: 3D contours or 2D plots? |
| title_short |
Disaccharide conformational maps: 3D contours or 2D plots? |
| title_full |
Disaccharide conformational maps: 3D contours or 2D plots? |
| title_fullStr |
Disaccharide conformational maps: 3D contours or 2D plots? |
| title_full_unstemmed |
Disaccharide conformational maps: 3D contours or 2D plots? |
| title_sort |
disaccharide conformational maps: 3d contours or 2d plots? |
| publishDate |
2002 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00086215_v337_n20_p1861_Stortz http://hdl.handle.net/20.500.12110/paper_00086215_v337_n20_p1861_Stortz |
| work_keys_str_mv |
AT stortzcarlosarturo disaccharideconformationalmaps3dcontoursor2dplots AT cerezoalbertosaul disaccharideconformationalmaps3dcontoursor2dplots |
| _version_ |
1768543114447814656 |