Application of 1824-94-8. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: (2R,3R,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol, is researched, Molecular C7H14O6, CAS is 1824-94-8, about Pyranose Ring Puckering Thermodynamics for Glycan Monosaccharides Associated with Vertebrate Proteins. Author is Guvench, Olgun; Martin, Devon; Greene, Megan.
The conformational properties of carbohydrates can contribute to protein structure directly through covalent conjugation in the cases of glycoproteins and proteoglycans and indirectly in the case of transmembrane proteins embedded in glycolipid-containing bilayers. However, there continue to be significant challenges associated with exptl. structural biol. of such carbohydrate-containing systems. All-atom explicit-solvent mol. dynamics simulations provide a direct at. resolution view of biomol. dynamics and thermodn., but the accuracy of the results depends on the quality of the force field parametrization used in the simulations. A key determinant of the conformational properties of carbohydrates is ring puckering. Here, we applied extended system adaptive biasing force (eABF) all-atom explicit-solvent mol. dynamics simulations to characterize the ring puckering thermodn. of the ten common pyranose monosaccharides found in vertebrate biol. (as represented by the CHARMM carbohydrate force field). The results, along with those for idose, demonstrate that the CHARMM force field reliably models ring puckering across this diverse set of mols., including accurately capturing the subtle balance between 4C1 and 1C4 chair conformations in the cases of iduronate and of idose. This suggests the broad applicability of the force field for accurate modeling of carbohydrate-containing vertebrate biomols. such as glycoproteins, proteoglycans, and glycolipids.
《Pyranose Ring Puckering Thermodynamics for Glycan Monosaccharides Associated with Vertebrate Proteins》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound((2R,3R,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol)Application of 1824-94-8.
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