Research

The research in our group is focused on structure based drug lead discovery and optimization, computational prediction of protein structure and function, theoretical calculation of enzymatic reactions and cheminformatics. With broad collaboration with biologists, biochemists and medicinal chemists from academia and industry, we aim to identify novel anti-virus, anti-bacterial, and anti-cancer drug candidates.

1. Developing computational algorithm to harness protein-protein interactions

We have been developing new methods to design peptide inhibitors derived from envelope proteins aiming to develop potential antivirus therapies to regulate the virus entry process. Envelope proteins function to mediate the fusion of host cell and virus cell membranes. We successfully identified the inhibitory regions in three classes of envelope proteins by applying Monto Carlo selection based on distance-dependent statistical potentials.

Three classes of envelope proteins involved in virus entry process. The inhibitive region on Class III E protein identified by our method is labeled (left: HIV-1 gp41, middle: Dengue virus-2 E protein, right: HSV gB).

We developed a repeat-specific distance-dependant statistical potential to evaluate the stability of repeat proteins. Please visit the our STARProtein sever (STAbility of Repeat Proteins)

2. Rational engineering enzymes for industrial chemical transformations

Enzymatically catalysed chemical reactions

Mechanism of galactokinase disclosed by QM/MM study

3. Protein structure-function relationship

4. Rational drug discovery