Research Interests & Experience
My primary research interests are in the areas where biology, chemistry, and computers intersect. This has ranged from using molecular docking tools to examine the interactions of ligands with an individual protein, to applying and refining tools used in the analysis of serial microarray data. Both of these areas require an understanding of the basic chemistry involved, the biology,and an understanding how the software / algorithms worked.
I believe that the ability to analyse biological / chemical data at both a singular level (protein - ligand interaction) and a systems level (omics) will be very important in coming years. I am interested in looking at ways to combine both these views in order to better understand basic biology and the basis of disease.
Serial Microarray Data Analysis
Description
My Ph.D. research involved the application of multivariate curve resolution to serial (timecourse) DNA microarray data. In addition to applying the methods to novel datasets, I streamlined the workflow process to get from raw data to results, as well as developing novel methods to visualize the results at each stage of the analysis. Finally, I am also investigating methods to incorporate biological information into the analysis.
Download my departmental research seminar (PDF)
Development and Testing of SPLASH Docking with Acetylcholinesterase
Description
In my masters project, I worked on docking of various acetylcholinesterase ligands to acetylcholinesterase using various software packages. During the course of this project, it was realised that reliable docking was not possible without including the known positions of various water molecules from the protein crystal structure that interacted with both the ligand and the protein. The SPLASH - "Selected Poses of Ligands for Active Site Hydration" - methodology was developed to estimate possible positions of water molecules to include for docking simulations, as well as eliminate various spurious water molecules that would disrupt correct ligand - protein interactions.