Modelling and data science
We have established expertise for in silico enzymology, including molecular dynamics simulation simulations.
The full breadth of computational methods are used, from density-functional theory (DFT) to molecular mechanics, and hybrid quantum-mechanics / molecular‐mechanics (QM/MM) approaches.
A large number of algorithms have also been developed that broadly fall into several areas:
- Analysis of gene/protein sequence data for genome mining and metabolic network analysis.
- Tools to aid the design for synthetic gene and proteins.
- Analysis of protein structure and function relationships in proteins and other biological molecules (e.g. solubility and stability).