PEPTIDE AGGREGATION FOR WATER REMEDIATION

A. Alba¹, L. Silva dos Santos¹, S. Pantano^1,2

¹ Institut Pasteur de Montevideo, Montevideo, Uruguay (e-mail: [email protected])

² Área Bioinformática, Departamento DETEMA, Facultad de Química, Universidad de la República, Montevideo, Uruguay

Peptide self-assembly offers a versatile platform for the design of functional supramolecular materials with potential environmental applications. Short aromatic peptides, in particular, are known to form stable aggregates driven by π–π stacking and hydrophobic interactions, enabling the formation of higher-order nanostructures.

Given that the aggregate formation results as an intricate combination of long-range attraction and short-range recognition in multi-component molecular assemblies, fully atomistic description are computationally prohibitive. On the other hand coarse-grained approaches face significant hurdles in capturing the molecular determinants of those interactions.

In this context, the SIRAH FF stands out as one of the very few unbiased alternatives to study the self-assembly of large molecular aggregates.

In this work, we analyze the aggregation behaviour of different peptidic systems running molecular dynamics simulations using SIRAH FF.

Our aim is to characterize the structural determinants governing aggregate formation, stability, and growth under different conditions. Special attention is given to inter-peptide interactions, packing organization, and the emergence of supramolecular architectures.

By quantifying structural descriptors such as intermolecular distances, aggregate size distribution, and secondary structure content, we seek to identify features that promote the formation of extended assemblies to be used as molecular filters.

These insights will guide the rational design of peptide-based materials capable of capturing pharmaceutical contaminants from aqueous environments, contributing to sustainable water remediation strategies.

This work was supported by FOCEM - Fondo para la Convergencia Estructural del Mercosur (COF 03/11) and ANII (Agencia Nacional de Investigación e Innovación) PhD Fellowship (POS_NAC_2024_1_183660).