Research

Group Objective: to predict and elucidate biomacromolecular structure via computational methods, especially Monte Carlo and molecular dynamics simulations.

Current Projects:

• Monte Carlo Simulations of Model Antibody Loops
• Comparative Modelling of alpha-tocopherol transfer protein
• Efficient generation of low-energy folded states of a model protein
• Modelling of Photosystem I

In general, we perform molecular modelling of small and large molecules. We apply pattern recognition and classification algorithms to problems of chemical interest (e.g. quantitative-structure activity relationships (QSAR); comparative molecular field analysis (CoMFA)). Collaborative efforts are underway on a variety of QSAR studies of both chemical and drug-related interest.

Positions available for MSc students in Chemistry or Biotechnology

Research Projects for CHEM/BTEC 4F90/4F91 students

• Flexibility Assessments of Peptide Loops
• CoMFA Modelling of Sulfoxides
• Serum Amyloid A - Conformations and Three dimensional Potential Fields
• Conformations of Porphyrin Cu2+ - Free Base Heterodimers