Simulation-based Protein Engineering with Transferable Implicit Transfer Operators (SPETITO)

Research Project, 2026 – 2031

A single amino acid substitution or a slight conformational change can significantly alter a protein’s function. Modelling such minute changes and their dynamic functional effects would revolutionise rational protein engineering for fields from energy to biomedicine. The ERC-funded SPETITO project aims to optimise its modelling platform – capable of simulations 100 000 times faster than conventional molecular dynamics simulations – to make it applicable to all molecular systems and scalable to larger molecules. Work will include developing a transferable ‘implicit transfer operator’ model capturing universal protein physics at microsecond-scale, a protein sequence gradient-based optimisation framework to efficiently explore sequence space and an automated thermodynamics-integrated design pipeline to engineer tailored proteins.