OR

Browse By

Dynamic modelling of biomolecular systems: Going beyond classical empirical force fields. (2007–2009)

Abstract:
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.
Grant type:
ARC Discovery Projects
Researchers:

  • Professor Alan Mark

    Professor
    School of Chemistry and Molecular Biosciences
    Faculty of Science
    Affiliate of ARC COE for Innovation
    ARC Centre of Excellence for Innovations in Peptide and Protein Science
    Institute for Molecular Bioscience
    Affiliate of ARC COE in Quantum Bio
    ARC Centre of Excellence in Quantum Biotechnology
    Faculty of Science
Funded by:
Australian Research Council