We have launched this transversal line to integrate a multidisciplinary group structure (seven groups from ICMol) that shares a molecular perspective on this topic and complementary expertise in biophysics, computational chemistry, chemistry, and materials for biomedical and health applications.

We have reinforced our computational capacity for the added value it could bring to several of the proposed lines of action as well as to complement very ambitious conceptual objectives with others, with a more applied focus and well aligned with the health cluster of the national and European science strategy plans.

Research objectives and activities

O5.1) Control of biological structures using light and redox agents. These two stimuli are the most common natural switches that induce changes in the structure or reactivity of biological systems as result of the formation of excited electronic states. We will strengthen our computational understanding of this phenomenon from structural and electronic standpoints built upon our international leadership in the use of MOLCAS to develop excited-state models able to capture structural changes with atto, femto and nanosecond time resolutions.

O5.2) Biomimetic responses in porous molecular frameworks. The conformational flexibility and biological function of proteins are dictated by the positioning of a few amino acids in specific arrangements linked by peptide bonds. We intend to implement the same principle of sequencing, which is essential to biology, to synthetic porous frameworks by encoding pore environments with atomic precision to control structural response and function.

O5.3) Hierarchically organised biocomposites. Reaching control over biomolecule manipulation, immobilisation, and confinement would permit the advancement of technologies in which these biomolecules are or might be implemented, surpassing some of their intrinsic limitations. 

Based on recent progress (Chem.Mater. 2022, 34, 7817), we propose the generation of hierarchical biocomposites by immobilisation of biomolecules in porous scaffolds for enhanced stability and varying organisation and function, all reliant on tailorable chemical interactions at the biomolecule-scaffold interface. 

O5.4) Molecule-based materials of biomedical interest. Medical science can benefit from the fundamental concepts of nanotechnology and molecular chemistry to enhance the diagnosis and treatment of various diseases. We will further develop the use of nanoparticles, porous materials, and 2D materials in the design/control of: i) photoactive functional inorganic nano-heterostructures that respond to UVA and NIR light (Chem.Mater. 2024, 36, 4426), ii) contrast agents for high-field magnetic resonance imaging (Mart?nez-Lillo), iii) porous drug delivery systems (Nat.Rev.Methods Primers 2024), and iv) biocompatible interactions action between 2D materials and cells (Chem.Soc.Rev. 2023, 52, 1288), for their use in bioimaging and drug delivery platforms for advanced treatments.