CORDIS Project
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This project develops advanced modeling techniques to better understand metal-ligand interactions in various environments. By employing machine learning, it aims to enhance the design of catalysts and drugs, particularly in the context of antimicrobial resistance.
Understanding molecular structure, reactivity, and dynamics is essential for advancing catalyst design, drug discovery, and sustainable synthesis.
Molecular function arises from the interactions between molecules and their surroundings, which involve a wide range of intermolecular interactions.
Among these, metal-ligand interactions stand out due to their tunability.
These interactions are key in homogeneous catalysts, supramolecular assemblies, and enzymes.
However, accurately modelling them in…
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