7/13/2023 0 Comments Elucidate com![]() However, things are quite different with the polymers we are dealing with here. Such interactions are of central importance for the structure and function of proteins, for example. If it does occur, the gel formation is usually due to hydrogen bonds - attractive forces between polar functional groups involving hydrogen atoms that have a stabilising effect. "This behaviour is very rare in synthetic polymers and was completely unexpected," explains Robert Luxenhofer, who now teaches and researches at the University of Helsinki. When the water is cooled to below 32 degrees, the spheres cluster into worm-like structures and a gel is formed. These polymers arrange themselves into spherical nanoparticles in water at 40 degrees. He observed it in polymers intended for nanomedicine, specifically for drug delivery. Lukas Hahn in Luxenhofer's team noticed an unusual form of hydrogel formation. In this way, for example, artificial tissues can be produced for medical research and regenerative therapies.ĭuring this research, Dr. In the working group of former Würzburg chemistry professor Robert Luxenhofer, the suitability of hydrogels for biofabrication is being tested: For example, hydrogels can be used for 3D printing as scaffold structures, on which cells can be attached. Inside, they can absorb and hold water molecules. From a chemical point of view, they are long, three-dimensionally cross-linked polymer molecules that form cavities. The inclusion of chemical shift prediction means that Structure Elucidator will suggest selecting the most probable structure in a fraction of the time of manual characterization.Hydrogels also play a role in science. In addition, the next closest structure to the best structure may only be slightly different, which makes it too difficult to distinguish without the assistance of chemically intelligent software.ĬASE ensures that no potential candidate structures are overlooked, and all structural possibilities are considered. This is a formidable task to solve manually, regardless of your level of expertise. Adding heteronuclear atoms further expands the possible combinations. With knowledge of chemistry, you may still be considering hundreds/thousands of potential structures. For example, an unbiased approach to characterizing a structure with 30 carbons means considering a few billion possible isomers. While it may be manageable to resolve structures with 6-8 carbon atoms, as the number of carbon increases, the job becomes exponentially challenging. Why Use a Computer to Elucidate Structures?Ĭomputer-assisted structure elucidation (CASE) systems have significantly facilitated de novo structure elucidation, especially where the traditional (manual) methods would have been challenging or failed.Īs compounds become larger and more complex, the number of possible constitutional isomers increases exponentially. The MCD can be updated with forbidden and obligatory bonds (i.e., include or exclude known structure fragments, functional groups, ring sizes, etc.).Different carbon hybridizations are denoted by different colors as calculated from the 1H and 13C chemical shifts. ![]() It is the starting point for structure generation. ![]() It is generated automatically and can be manually edited
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