Science, Space and Technology News 2024
GlycoSHIELD transforms the way sugar chains on proteins are modeled, facilitating drug development with its fast, user-friendly, and energy-efficient algorithm, marking a significant stride in both green computing and medical research. Model of the sugar shield on the GABAA receptor in a membrane generated by GlycoSHIELD. Credit: Cyril Hanus, Inserm, University Paris-Cité
Over 75 percent of proteins present at the surface of our cells are covered by glycans. These sugar-like molecules form very dynamic protective shields around the proteins. However, the mobility and variability of the sugars make it difficult to determine how these shields behave, or how they influence the binding of drug molecules.
The algorithm is based on these findings. “GlyoSHIELD users only have to specify the protein and the locations where the sugars are attached. Our software then puzzles them on the protein surface in the most likely arrangement,” explains Sikora. “We could reproduce the sugar shields of the spike protein accurately: they look exactly as what we see in the experiments!” With GlycoSHIELD it is now possible to supplement new as well as existing protein structures with sugar information.
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