Aurelio Moya García

I am a Profesor Titular (tenured Associate Professor) at the Universidad de Málaga, where I teach Biochemistry and Biophysics and lead research at the intersection of protein structure, systems biology, and — most recently — protein language models.

My current research asks whether protein language models, trained on sequence alone, implicitly encode the physics of allosteric communication: the directional propagation of a signal from one site in a protein to a distant functional site. Working with ESM-2 and G protein-coupled receptors, I look for this signature in the asymmetry of transformer attention weights, and ask how it relates to the thermodynamics of the underlying conformational dynamics. This connects to a broader interest of mine: what it means, mechanistically and information-theoretically, for a biological system to constrain future states based on past ones — the link between non-equilibrium thermodynamics, information, and causality in living systems.

Before this, my work centered on structural bioinformatics and systems pharmacology: protein-drug interactions, polypharmacology, disease-gene networks, and computational strategies for understanding how drugs act — and misfire — at the molecular level. I was a Marie Curie Research Fellow at University College London (2014–2016) and have worked on rare disease and cancer biology throughout my career. Full details on the CV page.

In teaching, I favor mechanistic, inquiry-based approaches over memorization — walking students through the logic of a metabolic pathway or a docking simulation rather than asking them to recall it. Course-by-course detail is on the Teaching page, and the computational labs and research code behind that teaching are on Code & Tools.