Dr. Alba Villar-Yanez is a chemist specialized in computational chemistry and molecular modelling, with a particular interest in the application of computational methods to the design of bioactive molecules and drug discovery. She holds a BSc in Chemistry from the Universitat Autònoma de Barcelona (UAB) and an MSc in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry from the Universitat de Barcelona (UB) and the Universitat Politècnica de Catalunya (UPC). She obtained her PhD in Chemical Science and Technology from the Universitat Rovira i Virgili (URV) in 2024, carried out at the Institut Català d’Investigació Química (ICIQ), with Cum Laude distinction and International Mention, supported by an FPI fellowship from the Spanish Ministry of Science and Innovation.

During her PhD, she applied computational chemistry methods to the study of processes related to CO₂ valorization and recycling. She also carried out a research internship at the University of Amsterdam (Netherlands), where she studied metalloenzyme-catalyzed CO₂ reduction using molecular dynamics and Path-Metadynamics simulations.

She subsequently shifted her research towards photopharmacology and the design of photoswitchable molecules, working on the development and computational modelling of photoswitchable drugs during her postdoctoral research at the Universitat Autònoma de Barcelona (UAB) in 2025.

She is currently a postdoctoral researcher at the Institut de Química Avançada de Catalunya (IQAC-CSIC), within the Medicinal Chemistry and Synthesis (MCS) group. Her research focuses on the computational design and study of photoswitchable drugs, combining quantum chemical methods, dockings and molecular dynamics to investigate protein–ligand interactions and contribute to the development of novel light-controlled therapeutic strategies.