UResearch Activity

My work focuses on the application of molecular modelling methods to a wide range of chemical and biological areas.  I am the director of the University's Centre for Molecular Design (CMD).  We work closely with both both internal and external research groups to provide modelling work in support of experimental studies.  The CMD is also an important part of the University's Centre for Enzyme Innovation.

Key Research Topics

1.  Catalysis

We use computer simulations to help solve the structure of complex catalytic materials.  Notable examples of success include our work on NU-87 and STA-20.  Computational methods have also been used to look at the relationshiip between different zeolite structures and the SDAs (Structure Directing Agents) that have been used in their synthesis.  By improving our fundamental understanding of this relationship we have been successful in designing new SDAs for new targets.

2.  Microporous Materials and Drug Delivery

A combination of theroy and experiment is being used to optimise the use of mesoporous and microporous materials for controlled release.  One key goal is the identification of the best material to use for the delivery of a particular drug.

3.  Modelling Proteins and Enzymes

A range of modelling techniques have been used to investigate the structure and properties of enzymes and proteins.  Docking methods are also used to identify new drug molecules for candidate structures.


Research interests

  • Molecular modelling
  • Quantum mechanics
  • Solid-State chemistry