The Centre for Computational Molecular Science (CCMS) focuses on cutting-edge research in molecular scale modelling and the development of new molecular and computational methodologies. It has an international reputation in quantum simulation or quantum dynamics of chemical reactivity.
CCMS’s current research projects include fluorescent proteins, hydrogen storage, quantum dynamics and complex kinetics, drug and gene delivery, and protease modelling using first-principle study of catalytic mechanisms. The Centre is developing many interdisciplinary projects in the areas of hydrogen storage materials and biomolecular proton transfer. These complex systems require hierarchical methods incorporating a combination of quantum chemistry, quantum dynamics, molecular dynamics and stochastic kinetic methods.