Computational molecular science

Computational Molecular Science uses advanced computer-based techniques to understand, predict and design new molecular processes, with applications ranging from chemical synthesis and materials science to biomedicine. Powerful simulation and modelling techniques, including quantum and statistical mechanics, molecular dynamics, and machine learning, are used to explore molecular structures, dynamics and interactions at an atomic level, and to generate new predictive technologies.

Current areas of focus include simulating complex reactions, uncovering the links between gene sequences and protein structure and function, and designing new functional materials for energy storage and catalysts for emissions reduction.

Theme leader: Prof Elizabeth Krenske