Biological systems are characterized by complex processes which involves different lengths and time scales. It may start from the transcription of mRNA in order to make proteins, some of them going through a millisecond process denoted as folding into the native structure which is associated with a specific function at the cellular level. Malfunctioning at the molecular level of this process led to several so far irreversible (neurogenerative) diseases. Instead, the understanding of each processes in detail could enable the development of new medical therapies of great relevance in post-COVID-19 era.
My work focuses on the use of advanced molecular dynamics simulation which can bridge the gap between different scales. In order to achieve this goal my team has developed the GōMartini model which is coupled to Martini 3 force field and allows the exploration of large conformational changes in proteins. Our team is embracing new AI ideas, and the use “big data” computational approach to improve the modelling of more complex biomolecules of relevance for biomedical and biotechnological applications.