Computational techniques have been employed to fundamentally understand the behavior of helically structured amylose in water/DMSO mixtures. Using a computationally generated amylose helix of 55 glucose residues, we have investigated the time-dependent behavior of intra- and intermolecular hydrogen bonds, particularly between O2 and O3 of adjacent glucose molecules and between O6 and neighboring O2 and O3 groups. The helix character was defined by the total number of residually existing hydrogen bonds. Our results parallel the experimental finding that increasing the percentage of DMSO results in increasing helical stability. It can be shown that O6-O2/O3 hydrogen bonds are preferentially lost when the helix starts to unfold to a finally resulting random coil structure. While water is small enough to interact with every hydroxyl group at the helix surface and finally penetrate the helix coil, DMSO can initially only form single hydrogen bonds to part of the OH groups of the amylose molecule, thereby allowing a longer conservation of intramolecular hydrogen bonds that are necessary to maintain the helix. However, given a long enough time for interaction, the helical structure of amylose is lost in water as well as in DMSO, yielding a random orientation of the glucose strand.
Hierarchical self-assembly of polymers utilizing non-covalent interactions between different molecules represents a versatile approach in the fabrication of functional nanostructured materials. Block copolymers can be regarded as almost ideal building blocks in the construction of large nano-objetcs due to their rapid synthetic accessibility, already large dimensions, tunable aspect ratio etc.In this respect, hybrid structures of amylose and synthetic polymers are a matter of particular interest owing to the polysaccharide's capability of including certain molecules into its hydrophobic helical cavity [1][2]. For instance, it has been shown that polyethers and polyesters can be complexed in this way [3][4].In this study we generated computer models of inclusion complexes of amylose and various synthetical polymers in order to investigate differences in their respective complexing abilities. It could be shown that the complexing energies and thus the tendency to form inclusion complexes with amylose correlate with the hydrophobicity of the guest polymer.
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