Structural fluctuation of methyl N,N′-diacetyl-β-d-chitobioside in vacuo and in aqueous solution: Molecular dynamics simulations and proton NMR spectroscopy
| Autor: | Misako Aida, Setsuko Oikawa, Yoko Sugawara, Kimiko Umemoto |
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| Rok vydání: | 1995 |
| Předmět: |
Models
Molecular Magnetic Resonance Spectroscopy Time Factors Molecular Sequence Data Nuclear Overhauser effect Disaccharides Biochemistry Molecular dynamics chemistry.chemical_compound Structural Biology Computational chemistry Carbohydrate Conformation Molecule Computer Simulation Hydroxymethyl Molecular Biology Aqueous solution Hydrogen bond Chemistry General Medicine Solutions Solvent Carbohydrate Sequence Solvents Proton NMR Physical chemistry Software |
| Zdroj: | International Journal of Biological Macromolecules. 17:227-235 |
| ISSN: | 0141-8130 |
| DOI: | 10.1016/0141-8130(95)92690-r |
| Popis: | Molecular dynamics (MD) simulations of methyl N,N′ -diacetyl-β- d -chitobioside (GIcNAcβ-(1 → 4)GIcNAcβ-OMe) have been performed both in vacuo and in aqueous solution with the explicit inclusion of the solvent water molecules. The β-(1 → 4) glycosidic linkage fluctuates considerably, over a range of ± 10°, in each of the MD simulations in vacuo and in aqueous solution. The intra- and inter-residue hydrogen bonds in vacuo are replaced by intermolecular hydrogen bonds with the solvent water molecules in aqueous solution. Multiple conformations ( gg and gt ) exist for the exocyclic hydroxymethyl groups. The results of the MD simulations are compared with those of 1 H- 1 H nuclear Overhauser effect measurements. |
| Databáze: | OpenAIRE |
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