Letizia Tavagnacco, Ester Chiessi, Leonardo Severini, Silvia Franco, Elena Buratti, Angela Capocefalo, Francesco Brasili, Adriano Mosca Conte, Mauro Missori, Roberta Angelini, Simona Sennato, Claudia Mazzuca, Emanuela Zaccarelli
Among hydrocolloids, gellan is one of the most studied polysaccharides due to its ability to form mechanically stable gels. Despite its long-standing use, the gellan aggregation mechanism is still not understood because of the lack of atomistic information. Here, we fill this gap by developing a new gellan force field. Our simulations offer the first microscopic overview of gellan aggregation, detecting the coil to single-helix transition at dilute conditions and the formation of higher-order aggregates at high concentration through a two-step process: first, the formation of double helices and then their assembly into superstructures...
March 10, 2023: Science Advances