School of Molecular Sciences

Theory and computation


Computation and simulation methods are increasingly used to complement experimental research in chemical and biomolecular sciences.

Bioinformatics and computational biology: Professor Michael Wise
Research in the Bioinformatics and Computation Biology Lab. boils down to the application of computational techniques to investigate biological questions. Current application domains include:
  • Bioinformatics of anhydrobiosis (species’ ability to survive with minimal water)
  • Microbial bioinformatics
  • Low complexity/natively unfolded proteins
  • Computational evolutionary biology
Computational biology and genomics for sustainable agriculture: Dr Laura Boykin
We are a group of scientists using genomics and supercomputing to help smallholder farmers around the globe.
We study insect pests, including whiteflies that are transmitting viruses leaving many resource-limited famers food insecure. We identify insect pests and viruses utilizing traditional sequencing methods and also next generation sequencing technologies.
Our ultimate goal is to provide solutions to farmers to increase food security by controlling pests and viruses.

Other lab group members: Mr James Wainaina and Solomon Maina
Computational chemistry: Dr Dino Spagnoli
My research interests involve applying computer simulation techniques to understand fundamental processes that occur at the mineral-water interface. There are many important processes that are governed by this interface.

Very broadly speaking they include crystal growth, aggregation of nanoparticles, adsorption of species and pollutants to the mineral surface, and dissolution. By applying computer simulations we can gain an understanding of these processes on an atomistic scale, which can be used to guide future experiments or help understand current experimental observations.
Computational and theoretical chemistry: Dr Amir Karton
During the past decade, computational chemistry has had an increasingly important impact on almost all branches of chemistry as a powerful approach for solving chemical problems at the molecular level.

The increasing computational power provided by supercomputers and the emergence of highly accurate theoretical procedures make contemporary computational chemistry one of the most detailed 'microscopes' currently available for examining the atomic and electronic details of molecular processes.

In my lab we use supercomputers in conjunction with very accurate theoretical methods to elucidate the reaction paths, kinetics, and the mechanisms in salient organic, organometallic and enzymatic systems.
Crystallography and theoretical chemistry: Professor Mark Spackman
Our research investigates in detail the structure of crystals, in particular the electron distribution and properties related to it, such as electric moments of molecules (dipole, quadrupole, etc.), electrostatic potential and electric field, and also measures of its response to external perturbations, including polarizability and hyperpolarizability.

All research projects in this area incorporate different aspects of physical and theoretical chemistry. They utilise ab initio computational methods along with some computer programming and computer graphics and, where applicable, measurement and detailed analysis of high-resolution, low-temperature X-ray diffraction data.

Other lab group members: Dr Michael Turner and Mr Sajesh Thomas
Laser spectroscopy and computational chemistry: Dr Duncan Wild
Our work is aimed towards finding a deeper understanding of how molecules interact with one another. This has a profound impact in the areas of chemical reactivity, dissolution of species in solution, and even in furthering our understanding of the shapes and behaviours of biological macromolecules such as proteins. We are able to experimentally observe the complexes formed between individual molecules that are tethered together via intermolecular interactions such as hydrogen bonding. We use laser spectroscopy to ‘shine a light’ on the structures and binding energies for the complexes and back it up with high level computational chemistry.
Spectroscopy of reactive intermediates: Professor Allan McKinley
My research interests involve: applications of spectroscopy for the detection and characterization of reactive intermediates, theoretical modelling of the bonding in radicals, analysis and remediation of contaminated groundwater, and biological applications of Electron Spin Resonance spectroscopy.
Structural biology: Professor Charles Bond
Structural Biology research involves building a three-dimensional picture of biological molecules to shed light on the molecular interactions and events which drive many of the fundamental processes of life.

Investigations in my lab address proteins of relevance to human health, including nucleic acid processing proteins involved in regulating gene expression, and enzymes essential to the survival of life-threatening microbes, which may be drug targets. Recent research from the Bond lab has received media attention locally, nationally and internationally.
Theoretical and computational chemistry: Associate Professor Dylan Jayatilaka
I am interested in a number of areas, including:
  • Quantum chemistry
  • Chemical concepts from quantum mechanics
  • Crystallography and diffraction
  • Development of reusable software
  • Visualisation of complex chemical data

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