The research program in the Yu Research Group covers a broad range of topics in the area of theoretical/computational chemistry and biophysics. The common goal underlying these research directions is to develop effective theoretical and computational models for complex molecular processes in order to gain new physical insights into the mechanism at a quantitative level. Access our recent publications →

Biomolecular Simulations

We are interested in both methodology development and application studies in biomolecular simulations. Recent methodology development includes a) polarisable force fields based on classical Drude Oscillator (or Charge-on-Spring) and b) approximate but efficient combined quantum mechanics and molecular mechanics (QM/MM) methods to study enzymatic reactions. Ultimately these methodology developments were driven by solving important mechanistic questions. The developed methods have been applied to study a variety of different systems include biological channels/pumps, molecular motors and enzymes. Current foci including carbohydrate active enzymes, photolyases and luciferases.

Computer-aided Drug Design

We have developed productive collaborations with our experimental colleagues with complementary expertises in organic chemistry, medicinal chemistry, structural biology and neuroscience. in silico screening, molecular dynamics simulations and free energy calculations are combined to rationally design potent inhibitors targetting biologically important proteins. Current targets include sialyltransferase, protein tyrosine phosphatase 1B and urokinase-type plasminogen activator.

Computer-aided Materials Design

Recently, we have extended our compuational studies into materials sciences with the models developed for biomolecular simulations. Particularly we are interested in rational design of novel boron-containing compounds as liquid-phase hydrogen storage materials.

We are grateful for the funding and support from

Australian Research Council: FT110100034, DP170101773, LE140100002
National Health and Medical Research Council: APP1145760
Molecular Horizons
National Computational Infrastructure
Pawsey Supercomputing Centre