Disaccharide conformational maps: How adiabatic is an adiabatic map?
The 'adiabatic' (φ, ψ) potential-energy surface of the disaccharide α-D-galactopyranosyl-(1→3)-β-D-galactopyranose was obtained by several established methods, using the MM3 molecular mechanics force field. The constrained minimizations throughout the whole grid were carried out using shar...
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todo:paper_00086215_v322_n1-2_p77_Stortz2023-10-03T14:06:54Z Disaccharide conformational maps: How adiabatic is an adiabatic map? Stortz, C.A. Adiabatic maps Conformational analysis Disaccharide maps MM3 disaccharide article carbohydrate analysis chemical structure conformation dielectric constant electricity energy hydrogen bond priority journal Carbohydrate Conformation Disaccharides Hydrogen Bonding Thermodynamics The 'adiabatic' (φ, ψ) potential-energy surface of the disaccharide α-D-galactopyranosyl-(1→3)-β-D-galactopyranose was obtained by several established methods, using the MM3 molecular mechanics force field. The constrained minimizations throughout the whole grid were carried out using sharply different dielectric constants. The attainment of the 'true' adiabatic map is very difficult due to the 'multiple minimum problem', originating in the large number of exocyclic pendant groups present in a disaccharide. However, these results suggest that at low dielectric constants, the usual approach starting with conformers carrying cooperative hydrogen bonds results in a good approximation to the true adiabatic map, while at high dielectric constants this approach fails due to the damping of electrostatic and hydrogen-bonding interactions. Copyright (C) 1999 Elsevier Science Ltd. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00086215_v322_n1-2_p77_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 |
Adiabatic maps Conformational analysis Disaccharide maps MM3 disaccharide article carbohydrate analysis chemical structure conformation dielectric constant electricity energy hydrogen bond priority journal Carbohydrate Conformation Disaccharides Hydrogen Bonding Thermodynamics |
| spellingShingle |
Adiabatic maps Conformational analysis Disaccharide maps MM3 disaccharide article carbohydrate analysis chemical structure conformation dielectric constant electricity energy hydrogen bond priority journal Carbohydrate Conformation Disaccharides Hydrogen Bonding Thermodynamics Stortz, C.A. Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| topic_facet |
Adiabatic maps Conformational analysis Disaccharide maps MM3 disaccharide article carbohydrate analysis chemical structure conformation dielectric constant electricity energy hydrogen bond priority journal Carbohydrate Conformation Disaccharides Hydrogen Bonding Thermodynamics |
| description |
The 'adiabatic' (φ, ψ) potential-energy surface of the disaccharide α-D-galactopyranosyl-(1→3)-β-D-galactopyranose was obtained by several established methods, using the MM3 molecular mechanics force field. The constrained minimizations throughout the whole grid were carried out using sharply different dielectric constants. The attainment of the 'true' adiabatic map is very difficult due to the 'multiple minimum problem', originating in the large number of exocyclic pendant groups present in a disaccharide. However, these results suggest that at low dielectric constants, the usual approach starting with conformers carrying cooperative hydrogen bonds results in a good approximation to the true adiabatic map, while at high dielectric constants this approach fails due to the damping of electrostatic and hydrogen-bonding interactions. Copyright (C) 1999 Elsevier Science Ltd. |
| format |
JOUR |
| author |
Stortz, C.A. |
| author_facet |
Stortz, C.A. |
| author_sort |
Stortz, C.A. |
| title |
Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| title_short |
Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| title_full |
Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| title_fullStr |
Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| title_full_unstemmed |
Disaccharide conformational maps: How adiabatic is an adiabatic map? |
| title_sort |
disaccharide conformational maps: how adiabatic is an adiabatic map? |
| url |
http://hdl.handle.net/20.500.12110/paper_00086215_v322_n1-2_p77_Stortz |
| work_keys_str_mv |
AT stortzca disaccharideconformationalmapshowadiabaticisanadiabaticmap |
| _version_ |
1782027514002014208 |