Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. (2007–2009)
Atomistic molecular modelling techniques are central to elucidating the structural and functional properties of biomolecular systems providing insight into how proteins interact or how enzymes catalyze reactions. Our aim is to greatly expand the range of systems that can be modelled cost effectively by parameterizing a semi-empirical Hamiltonian that incorporates dispersion effects and transition metals. This will be used together with a polarizable classical force field in a hybrid quantum/classical scheme to model systems that cannot be readily treated using current approaches such as the interaction of anti-cancer metal complexes with DNA, metalloenzymes and the effect of transition metals on the conformation properties of peptides.