Computational Materials Science

Computational support has been over the years used in BCMaterials research spanning from DFT to molecular dynamics, from finite element simulation to artificial intelligence and machine learning for materials design. A transversal research line will be implemented to integrate the most important competences into the BCMaterials and to coordinate from the very beginning materials design, physical-chemical interactions understanding and modulation, and device implementation.


Coluzza, Ivan Ikerbasque Research Professor

Prof. Coluzza worked in world leading biophysics groups and created an extensive network of collaborators. He graduated in physics from La Sapienza University in Rome and obtained his doctorate in physics from the University of Amsterdam. Prof. Coluzza worked as a postdoctoral researcher at the University of Cambridge and at the Institute for Medical Research in London. He recently held the post of assistant at the University of Vienna and Group leader at the CIC biomaGUNE research centre in San Sebastián (Spain). He currently has a position as Professor Ikerbasque at BCMaterials, where he is the head of the Computational Biophysics group.

Prof. Coluzza’s research focuses on the applications of statistical mechanics to soft matter and complex biological systems. During his research experience he developed a deep interest in many different fields ranging from physics to biology.

Computational Biophysics’s research is in the unique position of creating a conceptual bridge between biology and material science.

Computational Biophysics’s discoveries about the crucial role of the hydrogen bond interactions for protein designability reconciled 30 years of protein modelling with the state-of-the-art full-atomistic protein models. We developed a novel multiscale representation of proteins by progressively reducing their complexity to the bare minimum. Our research showed that directional interactions alone reduce the conformational space of any polymer (including proteins), allowing the possibility of encoding a specific structure in their sequence. We refer to such polymers as Bionic Proteins. Using such a model, we could tackle fundamental biophysical problems such as protein design, folding, evolution and protein-polymer mixtures. For example, we patented smart-nanopores that, by mimicking chaperones, can refold denatured proteins. For more details check our webpage.

Infante, Ivan Antonio Carlo Ikerbasque Research Professor

Research Associates

In this research line also take part several Research Associates, that belong to the University of the Basque Country (UPV/EHU) and perform part of their activity within BCMaterials. Thus, the work of the different lines is carried out in close collaboration with research groups at the University, promoting excellence and worldwide impact.