Leonardo Severini^1,2,3*, Letizia Tavagnacco^2,3, Simona Sennato^2,3, Erika Celi⁴, Ester Chiessi¹, Claudia Mazzuca¹, Emanuela Zaccarelli^2,3*

1 Department of Chemical Science and Technologies, University of Rome “Tor Vergata”, Via della Ricerca Scientifica 1, 00133 Rome, Italy

2 Institute for Complex Systems, National Research Council, Piazzale Aldo Moro 5, 00185 Rome, Italy

3 Department of Physics, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome, Italy

4 CREA Research Centre for Olive, Fruit and Citrus Crops, Via di Fioranello 52, 00134 Rome, Italy

* Corresponding authors emails: leonardo.severini@roma1.infn.it, emanuela.zaccarelli@cnr.it

DOI10.24435/materialscloud:9s-eb [version v1]

Publication date: Jan 16, 2025

How to cite this record

Leonardo Severini, Letizia Tavagnacco, Simona Sennato, Erika Celi, Ester Chiessi, Claudia Mazzuca, Emanuela Zaccarelli, Unveiling the self-assembly process of gellan-chitosan complexes through a combination of atomistic simulations and experiments, Materials Cloud Archive 2025.11 (2025), https://doi.org/10.24435/materialscloud:9s-eb

Description

Polyelectrolyte complexes (PECs), formed via the self-assembly of oppositely charged polysaccharides, are highly valued for their biocompatibility, biodegradability, and hydrophilicity, offering significant potential for biotechnological applications. However, the complex nature and lack of insight at a molecular level into polyelectrolytes conformation and aggregation often hinders the possibility of achieving an optimal control of PEC systems, limiting their practical applications. To address this problem, an in-depth investigation of PECs microscopic structural organization is required. In this work, for the first time, a hybrid approach that combines experimental techniques with atomistic molecular dynamics simulations is used to elucidate, at a molecular level, the mechanisms underlying the aggregation and structural organization of complexes formed by gellan and chitosan, i.e. PECs commonly used in food technology. This combined analysis reveals a two-step complexation process: gellan initially self-assembles into a double-helix structure, subsequently surrounded and stabilized by chitosan via electrostatic interactions. Furthermore, these results show that complexation preserves the individual conformation and intrinsic functionality of both polyelectrolytes, thereby ensuring the efficacy of the PECs in biotechnological applications.

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Keywords

Polyelectrolyte complexes Polysaccharides Gellan Chitosan Gels