Abstract

Deep eutectic solvents (DESs) are formed through the association of hydrogen-bond acceptors (HBAs) and hydrogen-bond donors (HBDs), generating eutectic mixtures with melting temperatures lower than those of their individual components. Their tunable composition and hydrogen-bonding interactions enable the design of microenvironments of interest for biocatalytic applications.

An example of DES-based advanced materials is eutectozymes, enzyme-loaded eutectogels designed to enhance enzyme stability, catalytic efficiency, and operational reusability [1]. These soft hybrid materials address the need for sustainable and robust biocatalytic platforms and provide an improvement in enzymatic immobilization [2]. Compared to conventional systems, their gel-like consistency, biocompatible matrix and resilience under operational conditions opens new avenues in biotechnology, bioelectronics, and environmental technologies.

In this talk, we will present computational research on such DES-based biocatalytic systems, by focusing on two areas: understanding the basis of euctectogel stability, and the modulation of enzymatic activity in DES environments. A combined computational and experimental approach is used to uncover structure–property relationship of DES-based materials, supporting their rational design for targeted functions.

References

[1] K. Kumar, M. Calderón, A. Beloqui, and M. L. Picchio, Chemcatchem, 16, 12, e202400204. (2024).

[2] M. E. Martínez Cartagena, L. Suarez, A. Ontoria, F. J. Benítez, E. Rezabal. M. S. Orellano, M. Calderón, C. Huck-Iriart, A. S. Picco, M. L. Picchio, A. Beloqui. Advanced Materials, e17014, (2025).