I investigate structural, functional, dynamic, kinetic and thermodynamic physicochemical properties of biological systems using computational methods such as structural bioinformatics, data mining and artificial intelligence. My research centres on the Catalophore technology — 3D point-cloud representations of physico-chemical property fields inside protein cavities. Current work is organised in two pillars: ECLIPSE (multi-scale modelling of viral life cycles) and CATALYST (a physics-grounded multi-modal transformer for predicting and explaining enzyme catalytic efficiency). Both pillars build on cavity analysis, molecular dynamics simulation, deep learning, and GPU-accelerated computing.

From a young age, my main interest was learning the principles of structural biology and chemistry and their relevance to life. Consequently, I investigated the structural effects of oxygen transport disorders of haemoglobin [1] in my high school graduation thesis. That kick-started of a fascination that has been growing with every single scientific project in my career.

Google Scholar: Christian C. Gruber
ORCID iD: 0000-0003-0214-449X
Web of Science ResearcherID: B-3818-2011 

Total citations: 2,290 · h-index: 25 (February 2026) · 35 peer-reviewed publications (incl. 3 reviews) · 5 patents (3 granted, 2 pending)

Year of birth: 1981, Nationality: Austrian

Personal websites:LinkedIn and  christiangruber.me
Institutional websites: Innophore  and University of Graz