Molecular Modelling

Mixing physics based modelling techniques with machine learning, the group tackles numerous projects within the molecular domain.

 

• Bio-molecular 

Molecules make life possible. The complex interactions of compounds such as DNA, proteins and metabolites are central to organisms as they replicate and evolve in their environment. Modelling these molecules not only helps us understand the normal processes for life but also provides insights into the mechanisms of disease and pathogens that make us sick. 

 

• Material Modelling and Nanoinformatics

Atomistic modelling generators yielding large material datasets coupled with machine learning to guide material design