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.
CCMSâ€™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.