PROTEIN FOLDING

Multi-messenger prediction and validation of the structure of intermediate states in protein folding

Basic research within INFN has led to the development of software for the simulation of rare transitions; this project aims to apply these algorithms to the simulation of protein folding, with the aim of identifying target sites for the design of new drugs.

Computational approaches to drug design are often limited by the complexity of biomolecular processes, which require very high computational capabilities. One example is the very high computational cost required to simulate amyloid protein aggregation that has limited the development of drug therapies for neurodegenerative diseases, such as Alzheimer’s disease.

The protocol developed enables the simulation of biomolecular processes with performance comparable to molecular dynamics software running on supercomputers and thus makes it possible to study of drugs that can bind to metastable intermediates in protein folding.
 
To realise the Technology Transfer of these technologies in the field of pharmacology, the innovative startup Sibylla Biotech, recognised as INFN Spin-off was founded on 5 October 2017.